3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine

C66H84Cl3F8N15O6 — CID 159319429

IUPAC3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.CCN(CC)CC.COc1cc(N2CC[C@@H](N(C)C)C2)c(NC(=O)CCCl)cc1Nc1ncc(C(F)(F)F)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
InChIInChI=1S/C30H35Cl2F4N7O3.C30H34ClF4N7O3.C6H15N/c1-29(2,45)17-10-20(33)19(32)11-21(17)39-27-18(30(34,35)36)14-37-28(41-27)40-23-12-22(38-26(44)6-8-31)24(13-25(23)46-5)43-9-7-16(15-43)42(3)4;1-7-26(43)37-22-12-23(25(45-6)13-24(22)42-9-8-16(15-42)41(4)5)39-28-36-14-18(30(33,34)35)27(40-28)38-21-11-19(31)20(32)10-17(21)29(2,3)44;1-4-7(5-2)6-3/h10-14,16,45H,6-9,15H2,1-5H3,(H,38,44)(H2,37,39,40,41);7,10-14,16,44H,1,8-9,15H2,2-6H3,(H,37,43)(H2,36,38,39,40);4-6H2,1-3H3/t2*16-;/m11./s1
InChIKeyLDOHKYKLNFVYMR-XQAUMGQKSA-N
MW1441.84 g/mol
LogP14.34
Rot. Bonds24

About 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine

3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine (PubChem CID 159319429) has the molecular formula C66H84Cl3F8N15O6 and a molecular weight of 1441.84 g/mol. Its IUPAC name is 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine.

Molecular Properties

Compound Name3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine
PubChem CID159319429
Molecular FormulaC66H84Cl3F8N15O6
Molecular Weight1441.84 g/mol
Exact Mass1439.57
IUPAC Name3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.CCN(CC)CC.COc1cc(N2CC[C@@H](N(C)C)C2)c(NC(=O)CCCl)cc1Nc1ncc(C(F)(F)F)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
InChIInChI=1S/C30H35Cl2F4N7O3.C30H34ClF4N7O3.C6H15N/c1-29(2,45)17-10-20(33)19(32)11-21(17)39-27-18(30(34,35)36)14-37-28(41-27)40-23-12-22(38-26(44)6-8-31)24(13-25(23)46-5)43-9-7-16(15-43)42(3)4;1-7-26(43)37-22-12-23(25(45-6)13-24(22)42-9-8-16(15-42)41(4)5)39-28-36-14-18(30(33,34)35)27(40-28)38-21-11-19(31)20(32)10-17(21)29(2,3)44;1-4-7(5-2)6-3/h10-14,16,45H,6-9,15H2,1-5H3,(H,38,44)(H2,37,39,40,41);7,10-14,16,44H,1,8-9,15H2,2-6H3,(H,37,43)(H2,36,38,39,40);4-6H2,1-3H3/t2*16-;/m11./s1
InChIKeyLDOHKYKLNFVYMR-XQAUMGQKSA-N
XLogP14.34
TPSA233.00 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001441.84
LogP ≤ 514.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine with MolForge

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Related Compounds

Sunvozertinib
CID 139377809
(S)-Sunvozertinib
CID 139377763
9Lgu2S7wqr
CID 169061722
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377682
N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 139377685
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377686
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide
CID 139377695
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377696
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-cyanopyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377706
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377739
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377750
N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 139377772

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine?
The IUPAC name of 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine (CID 159319429) is 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine.
What is the SMILES notation for 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine?
The canonical SMILES for 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.CCN(CC)CC.COc1cc(N2CC[C@@H](N(C)C)C2)c(NC(=O)CCCl)cc1Nc1ncc(C(F)(F)F)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.
What is the InChIKey of 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine?
The InChIKey is LDOHKYKLNFVYMR-XQAUMGQKSA-N. The full InChI is InChI=1S/C30H35Cl2F4N7O3.C30H34ClF4N7O3.C6H15N/c1-29(2,45)17-10-20(33)19(32)11-21(17)39-27-18(30(34,35)36)14-37-28(41-27)40-23-12-22(38-26(44)6-8-31)24(13-25(23)46-5)43-9-7-16(15-43)42(3)4;1-7-26(43)37-22-12-23(25(45-6)13-24(22)42-9-8-16(15-42)41(4)5)39-28-36-14-18(30(33,34)35)27(40-28)38-21-11-19(31)20(32)10-17(21)29(2,3)44;1-4-7(5-2)6-3/h10-14,16,45H,6-9,15H2,1-5H3,(H,38,44)(H2,37,39,40,41);7,10-14,16,44H,1,8-9,15H2,2-6H3,(H,37,43)(H2,36,38,39,40);4-6H2,1-3H3/t2*16-;/m11./s1.
What are the key properties of 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine?
3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine has a molecular weight of 1441.84 g/mol, XLogP of 14.34, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine is sourced from PubChem (CID 159319429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).