N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide

C34H45F2N7O — CID 170144069

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide (PubChem CID 170144069) has the molecular formula C34H45F2N7O and a molecular weight of 605.78 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide
• PubChem CID: 170144069
• Molecular Formula: C34H45F2N7O
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.37
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c(C)c(N(C(=C)C)C(C)C)c3)n2)c(CC(C)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C34H45F2N7O/c1-11-33(44)38-30-20-29(25(16-23(6)35)19-32(30)42(10)15-14-41(8)9)40-34-37-13-12-28(39-34)26-17-27(36)24(7)31(18-26)43(21(2)3)22(4)5/h11-13,17-20,22-23H,1-2,14-16H2,3-10H3,(H,38,44)(H,37,39,40)
• InChIKey: ZCMQMXNIJICYCH-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide (CID 170144069) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c(C)c(N(C(=C)C)C(C)C)c3)n2)c(CC(C)F)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide?

The InChIKey is ZCMQMXNIJICYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N7O/c1-11-33(44)38-30-20-29(25(16-23(6)35)19-32(30)42(10)15-14-41(8)9)40-34-37-13-12-28(39-34)26-17-27(36)24(7)31(18-26)43(21(2)3)22(4)5/h11-13,17-20,22-23H,1-2,14-16H2,3-10H3,(H,38,44)(H,37,39,40).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide has a molecular weight of 605.78 g/mol, XLogP of 7.11, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-fluoro-4-methyl-5-[propan-2-yl(prop-1-en-2-yl)amino]phenyl]pyrimidin-2-yl]amino]-4-(2-fluoropropyl)phenyl]prop-2-enamide is sourced from PubChem (CID 170144069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).