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

C30H37ClFN7O3 — CID 139377846

IUPACN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](CN(C)C)C1
InChIInChI=1S/C30H37ClFN7O3/c1-7-28(40)35-23-14-24(26(42-6)15-25(23)39-11-9-18(17-39)16-38(4)5)36-29-33-10-8-27(37-29)34-22-13-20(31)21(32)12-19(22)30(2,3)41/h7-8,10,12-15,18,41H,1,9,11,16-17H2,2-6H3,(H,35,40)(H2,33,34,36,37)/t18-/m0/s1
InChIKeyWBMZMVJATQKBRA-SFHVURJKSA-N
MW598.12 g/mol
LogP5.50
Rot. Bonds11

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

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377846) has the molecular formula C30H37ClFN7O3 and a molecular weight of 598.12 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID139377846
Molecular FormulaC30H37ClFN7O3
Molecular Weight598.12 g/mol
Exact Mass597.26
IUPAC NameN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](CN(C)C)C1
InChIInChI=1S/C30H37ClFN7O3/c1-7-28(40)35-23-14-24(26(42-6)15-25(23)39-11-9-18(17-39)16-38(4)5)36-29-33-10-8-27(37-29)34-22-13-20(31)21(32)12-19(22)30(2,3)41/h7-8,10,12-15,18,41H,1,9,11,16-17H2,2-6H3,(H,35,40)(H2,33,34,36,37)/t18-/m0/s1
InChIKeyWBMZMVJATQKBRA-SFHVURJKSA-N
XLogP5.50
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.12
LogP ≤ 55.50
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-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]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]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377846) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]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]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]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]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](CN(C)C)C1.
What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is WBMZMVJATQKBRA-SFHVURJKSA-N. The full InChI is InChI=1S/C30H37ClFN7O3/c1-7-28(40)35-23-14-24(26(42-6)15-25(23)39-11-9-18(17-39)16-38(4)5)36-29-33-10-8-27(37-29)34-22-13-20(31)21(32)12-19(22)30(2,3)41/h7-8,10,12-15,18,41H,1,9,11,16-17H2,2-6H3,(H,35,40)(H2,33,34,36,37)/t18-/m0/s1.
What are the key properties of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 598.12 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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]pyrimidin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).