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

C29H34ClF2N7O3 — CID 139377686

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377686) has the molecular formula C29H34ClF2N7O3 and a molecular weight of 602.09 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,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139377686
• Molecular Formula: C29H34ClF2N7O3
• Molecular Weight: 602.09 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](F)[C@@H](N(C)C)C1
• InChI: InChI=1S/C29H34ClF2N7O3/c1-7-27(40)35-21-12-22(25(42-6)13-23(21)39-14-19(32)24(15-39)38(4)5)36-28-33-9-8-26(37-28)34-20-11-17(30)18(31)10-16(20)29(2,3)41/h7-13,19,24,41H,1,14-15H2,2-6H3,(H,35,40)(H2,33,34,36,37)/t19-,24+/m1/s1
• InChIKey: SBUKWLYIXVGAMU-DVECYGJZSA-N
• XLogP: 5.21
• TPSA: 114.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.09
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377686) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-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@@H](N(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,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is SBUKWLYIXVGAMU-DVECYGJZSA-N. The full InChI is InChI=1S/C29H34ClF2N7O3/c1-7-27(40)35-21-12-22(25(42-6)13-23(21)39-14-19(32)24(15-39)38(4)5)36-28-33-9-8-26(37-28)34-20-11-17(30)18(31)10-16(20)29(2,3)41/h7-13,19,24,41H,1,14-15H2,2-6H3,(H,35,40)(H2,33,34,36,37)/t19-,24+/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-[(3S,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 602.09 g/mol, XLogP of 5.21, 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-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).