N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C28H31N7O3 — CID 126667271

About N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 126667271) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 126667271
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3noc4ccccc34)n2)c(OC)cc1N1CCCC1CN(C)C
• InChI: InChI=1S/C28H31N7O3/c1-5-26(36)30-21-15-22(25(37-4)16-23(21)35-14-8-9-18(35)17-34(2)3)32-28-29-13-12-20(31-28)27-19-10-6-7-11-24(19)38-33-27/h5-7,10-13,15-16,18H,1,8-9,14,17H2,2-4H3,(H,30,36)(H,29,31,32)
• InChIKey: YCCRQUXSAYPSBT-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
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-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 126667271) is N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3noc4ccccc34)n2)c(OC)cc1N1CCCC1CN(C)C.

What is the InChIKey of N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is YCCRQUXSAYPSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-5-26(36)30-21-15-22(25(37-4)16-23(21)35-14-8-9-18(35)17-34(2)3)32-28-29-13-12-20(31-28)27-19-10-6-7-11-24(19)38-33-27/h5-7,10-13,15-16,18H,1,8-9,14,17H2,2-4H3,(H,30,36)(H,29,31,32).

What are the key properties of N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 513.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 126667271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).