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

C28H34ClFN8O3 — CID 139377696

IUPACN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
InChIInChI=1S/C28H34ClFN8O3/c1-7-25(39)33-21-12-22(24(41-6)13-23(21)38-9-8-16(14-38)37(4)5)35-27-32-15-31-26(36-27)34-20-11-18(29)19(30)10-17(20)28(2,3)40/h7,10-13,15-16,40H,1,8-9,14H2,2-6H3,(H,33,39)(H2,31,32,34,35,36)/t16-/m1/s1
InChIKeyOTIXNYWEVTWQKC-MRXNPFEDSA-N
MW585.08 g/mol
LogP4.65
Rot. Bonds10

About 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

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 (PubChem CID 139377696) has the molecular formula C28H34ClFN8O3 and a molecular weight of 585.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139377696
Molecular FormulaC28H34ClFN8O3
Molecular Weight585.08 g/mol
Exact Mass584.24
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
InChIInChI=1S/C28H34ClFN8O3/c1-7-25(39)33-21-12-22(24(41-6)13-23(21)38-9-8-16(14-38)37(4)5)35-27-32-15-31-26(36-27)34-20-11-18(29)19(30)10-17(20)28(2,3)40/h7,10-13,15-16,40H,1,8-9,14H2,2-6H3,(H,33,39)(H2,31,32,34,35,36)/t16-/m1/s1
InChIKeyOTIXNYWEVTWQKC-MRXNPFEDSA-N
XLogP4.65
TPSA127.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.
What is the InChIKey of 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?
The InChIKey is OTIXNYWEVTWQKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H34ClFN8O3/c1-7-25(39)33-21-12-22(24(41-6)13-23(21)38-9-8-16(14-38)37(4)5)35-27-32-15-31-26(36-27)34-20-11-18(29)19(30)10-17(20)28(2,3)40/h7,10-13,15-16,40H,1,8-9,14H2,2-6H3,(H,33,39)(H2,31,32,34,35,36)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 585.08 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139377696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).