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

C29H34Cl2FN7O3 — CID 139378057

IUPACN-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
InChIInChI=1S/C29H34Cl2FN7O3/c1-7-26(40)34-22-12-23(25(42-6)13-24(22)39-9-8-16(15-39)38(4)5)36-28-33-14-19(31)27(37-28)35-21-11-18(30)20(32)10-17(21)29(2,3)41/h7,10-14,16,41H,1,8-9,15H2,2-6H3,(H,34,40)(H2,33,35,36,37)/t16-/m1/s1
InChIKeyHQZFIXFMIKGXDL-MRXNPFEDSA-N
MW618.54 g/mol
LogP5.91
Rot. Bonds10

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

N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139378057) has the molecular formula C29H34Cl2FN7O3 and a molecular weight of 618.54 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID139378057
Molecular FormulaC29H34Cl2FN7O3
Molecular Weight618.54 g/mol
Exact Mass617.21
IUPAC NameN-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
InChIInChI=1S/C29H34Cl2FN7O3/c1-7-26(40)34-22-12-23(25(42-6)13-24(22)39-9-8-16(15-39)38(4)5)36-28-33-14-19(31)27(37-28)35-21-11-18(30)20(32)10-17(21)29(2,3)41/h7,10-14,16,41H,1,8-9,15H2,2-6H3,(H,34,40)(H2,33,35,36,37)/t16-/m1/s1
InChIKeyHQZFIXFMIKGXDL-MRXNPFEDSA-N
XLogP5.91
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139378057) is N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(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-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is HQZFIXFMIKGXDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H34Cl2FN7O3/c1-7-26(40)34-22-12-23(25(42-6)13-24(22)39-9-8-16(15-39)38(4)5)36-28-33-14-19(31)27(37-28)35-21-11-18(30)20(32)10-17(21)29(2,3)41/h7,10-14,16,41H,1,8-9,15H2,2-6H3,(H,34,40)(H2,33,35,36,37)/t16-/m1/s1.
What are the key properties of N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 618.54 g/mol, XLogP of 5.91, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139378057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).