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

C31H39ClFN7O3 — CID 139377851

IUPACN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](C)C[C@@H]1CN(C)C
InChIInChI=1S/C31H39ClFN7O3/c1-8-29(41)36-24-14-25(27(43-7)15-26(24)40-16-18(2)11-19(40)17-39(5)6)37-30-34-10-9-28(38-30)35-23-13-21(32)22(33)12-20(23)31(3,4)42/h8-10,12-15,18-19,42H,1,11,16-17H2,2-7H3,(H,36,41)(H2,34,35,37,38)/t18-,19+/m0/s1
InChIKeySYYWCOBHWUJCOR-RBUKOAKNSA-N
MW612.15 g/mol
LogP5.89
Rot. Bonds11

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377851) has the molecular formula C31H39ClFN7O3 and a molecular weight of 612.15 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID139377851
Molecular FormulaC31H39ClFN7O3
Molecular Weight612.15 g/mol
Exact Mass611.28
IUPAC NameN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](C)C[C@@H]1CN(C)C
InChIInChI=1S/C31H39ClFN7O3/c1-8-29(41)36-24-14-25(27(43-7)15-26(24)40-16-18(2)11-19(40)17-39(5)6)37-30-34-10-9-28(38-30)35-23-13-21(32)22(33)12-20(23)31(3,4)42/h8-10,12-15,18-19,42H,1,11,16-17H2,2-7H3,(H,36,41)(H2,34,35,37,38)/t18-,19+/m0/s1
InChIKeySYYWCOBHWUJCOR-RBUKOAKNSA-N
XLogP5.89
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.15
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-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]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377851) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](C)C[C@@H]1CN(C)C.
What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is SYYWCOBHWUJCOR-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H39ClFN7O3/c1-8-29(41)36-24-14-25(27(43-7)15-26(24)40-16-18(2)11-19(40)17-39(5)6)37-30-34-10-9-28(38-30)35-23-13-21(32)22(33)12-20(23)31(3,4)42/h8-10,12-15,18-19,42H,1,11,16-17H2,2-7H3,(H,36,41)(H2,34,35,37,38)/t18-,19+/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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 612.15 g/mol, XLogP of 5.89, 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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).