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

C30H36ClF2N7O3 — CID 139377912

IUPACN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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](F)C[C@@H]1CN(C)C
InChIInChI=1S/C30H36ClF2N7O3/c1-7-28(41)36-23-13-24(26(43-6)14-25(23)40-15-17(32)10-18(40)16-39(4)5)37-29-34-9-8-27(38-29)35-22-12-20(31)21(33)11-19(22)30(2,3)42/h7-9,11-14,17-18,42H,1,10,15-16H2,2-6H3,(H,36,41)(H2,34,35,37,38)/t17-,18-/m1/s1
InChIKeyRXIRGBATMPSFBO-QZTJIDSGSA-N
MW616.11 g/mol
LogP5.60
Rot. Bonds11

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377912) has the molecular formula C30H36ClF2N7O3 and a molecular weight of 616.11 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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID139377912
Molecular FormulaC30H36ClF2N7O3
Molecular Weight616.11 g/mol
Exact Mass615.25
IUPAC NameN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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](F)C[C@@H]1CN(C)C
InChIInChI=1S/C30H36ClF2N7O3/c1-7-28(41)36-23-13-24(26(43-6)14-25(23)40-15-17(32)10-18(40)16-39(4)5)37-29-34-9-8-27(38-29)35-22-12-20(31)21(33)11-19(22)30(2,3)42/h7-9,11-14,17-18,42H,1,10,15-16H2,2-6H3,(H,36,41)(H2,34,35,37,38)/t17-,18-/m1/s1
InChIKeyRXIRGBATMPSFBO-QZTJIDSGSA-N
XLogP5.60
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.11
LogP ≤ 55.60
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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377912) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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](F)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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is RXIRGBATMPSFBO-QZTJIDSGSA-N. The full InChI is InChI=1S/C30H36ClF2N7O3/c1-7-28(41)36-23-13-24(26(43-6)14-25(23)40-15-17(32)10-18(40)16-39(4)5)37-29-34-9-8-27(38-29)35-22-12-20(31)21(33)11-19(22)30(2,3)42/h7-9,11-14,17-18,42H,1,10,15-16H2,2-6H3,(H,36,41)(H2,34,35,37,38)/t17-,18-/m1/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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 616.11 g/mol, XLogP of 5.60, 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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).