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

C29H32ClF4N7O3 — CID 139377852

IUPACN-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-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(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
InChIInChI=1S/C29H32ClF4N7O3/c1-6-26(42)37-21-13-22(24(44-5)14-23(21)41-10-8-16(15-41)40(3)4)38-27-35-9-7-25(39-27)36-20-12-18(30)19(31)11-17(20)28(2,43)29(32,33)34/h6-7,9,11-14,16,43H,1,8,10,15H2,2-5H3,(H,37,42)(H2,35,36,38,39)/t16-,28?/m1/s1
InChIKeyZHSBLLHYTOQEQS-NFXOVVRFSA-N
MW638.07 g/mol
LogP5.80
Rot. Bonds10

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

N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377852) has the molecular formula C29H32ClF4N7O3 and a molecular weight of 638.07 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-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-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID139377852
Molecular FormulaC29H32ClF4N7O3
Molecular Weight638.07 g/mol
Exact Mass637.22
IUPAC NameN-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-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(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
InChIInChI=1S/C29H32ClF4N7O3/c1-6-26(42)37-21-13-22(24(44-5)14-23(21)41-10-8-16(15-41)40(3)4)38-27-35-9-7-25(39-27)36-20-12-18(30)19(31)11-17(20)28(2,43)29(32,33)34/h6-7,9,11-14,16,43H,1,8,10,15H2,2-5H3,(H,37,42)(H2,35,36,38,39)/t16-,28?/m1/s1
InChIKeyZHSBLLHYTOQEQS-NFXOVVRFSA-N
XLogP5.80
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.07
LogP ≤ 55.80
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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-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-(1,1,1-trifluoro-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-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377852) is N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-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-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-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-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-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(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.
What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is ZHSBLLHYTOQEQS-NFXOVVRFSA-N. The full InChI is InChI=1S/C29H32ClF4N7O3/c1-6-26(42)37-21-13-22(24(44-5)14-23(21)41-10-8-16(15-41)40(3)4)38-27-35-9-7-25(39-27)36-20-12-18(30)19(31)11-17(20)28(2,43)29(32,33)34/h6-7,9,11-14,16,43H,1,8,10,15H2,2-5H3,(H,37,42)(H2,35,36,38,39)/t16-,28?/m1/s1.
What are the key properties of N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-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 638.07 g/mol, XLogP of 5.80, 10 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-(1,1,1-trifluoro-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 139377852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).