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

C66H88Cl3F4N15O6 — CID 157330229

IUPAC3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine
SMILESC=CC(=O)Nc1cc(Nc2ncc(CF)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(CF)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
InChIInChI=1S/C30H37Cl2F2N7O3.C30H36ClF2N7O3.C6H15N/c1-30(2,43)19-10-21(34)20(32)11-22(19)37-28-17(14-33)15-35-29(39-28)38-24-12-23(36-27(42)6-8-31)25(13-26(24)44-5)41-9-7-18(16-41)40(3)4;1-7-27(41)35-23-12-24(26(43-6)13-25(23)40-9-8-18(16-40)39(4)5)37-29-34-15-17(14-32)28(38-29)36-22-11-20(31)21(33)10-19(22)30(2,3)42;1-4-7(5-2)6-3/h10-13,15,18,43H,6-9,14,16H2,1-5H3,(H,36,42)(H2,35,37,38,39);7,10-13,15,18,42H,1,8-9,14,16H2,2-6H3,(H,35,41)(H2,34,36,37,38);4-6H2,1-3H3/t2*18-;/m11./s1
InChIKeyBFEWNHCTKZCORQ-ZMFXSWHNSA-N
MW1369.88 g/mol
LogP13.24
Rot. Bonds26

About 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine (PubChem CID 157330229) has the molecular formula C66H88Cl3F4N15O6 and a molecular weight of 1369.88 g/mol. Its IUPAC name is 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine
PubChem CID157330229
Molecular FormulaC66H88Cl3F4N15O6
Molecular Weight1369.88 g/mol
Exact Mass1367.60
IUPAC Name3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine
SMILESC=CC(=O)Nc1cc(Nc2ncc(CF)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(CF)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
InChIInChI=1S/C30H37Cl2F2N7O3.C30H36ClF2N7O3.C6H15N/c1-30(2,43)19-10-21(34)20(32)11-22(19)37-28-17(14-33)15-35-29(39-28)38-24-12-23(36-27(42)6-8-31)25(13-26(24)44-5)41-9-7-18(16-41)40(3)4;1-7-27(41)35-23-12-24(26(43-6)13-25(23)40-9-8-18(16-40)39(4)5)37-29-34-15-17(14-32)28(38-29)36-22-11-20(31)21(33)10-19(22)30(2,3)42;1-4-7(5-2)6-3/h10-13,15,18,43H,6-9,14,16H2,1-5H3,(H,36,42)(H2,35,37,38,39);7,10-13,15,18,42H,1,8-9,14,16H2,2-6H3,(H,35,41)(H2,34,36,37,38);4-6H2,1-3H3/t2*18-;/m11./s1
InChIKeyBFEWNHCTKZCORQ-ZMFXSWHNSA-N
XLogP13.24
TPSA233.00 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.88
LogP ≤ 513.24
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-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine (CID 157330229) is 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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(CF)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(CF)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-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine?
The InChIKey is BFEWNHCTKZCORQ-ZMFXSWHNSA-N. The full InChI is InChI=1S/C30H37Cl2F2N7O3.C30H36ClF2N7O3.C6H15N/c1-30(2,43)19-10-21(34)20(32)11-22(19)37-28-17(14-33)15-35-29(39-28)38-24-12-23(36-27(42)6-8-31)25(13-26(24)44-5)41-9-7-18(16-41)40(3)4;1-7-27(41)35-23-12-24(26(43-6)13-25(23)40-9-8-18(16-40)39(4)5)37-29-34-15-17(14-32)28(38-29)36-22-11-20(31)21(33)10-19(22)30(2,3)42;1-4-7(5-2)6-3/h10-13,15,18,43H,6-9,14,16H2,1-5H3,(H,36,42)(H2,35,37,38,39);7,10-13,15,18,42H,1,8-9,14,16H2,2-6H3,(H,35,41)(H2,34,36,37,38);4-6H2,1-3H3/t2*18-;/m11./s1.
What are the key properties of 3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-5-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine has a molecular weight of 1369.88 g/mol, XLogP of 13.24, 26 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-(fluoromethyl)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-(fluoromethyl)pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-diethylethanamine is sourced from PubChem (CID 157330229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).