propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate

C31H44N8O5 — CID 164855268

About propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate

propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate (PubChem CID 164855268) has the molecular formula C31H44N8O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate
• PubChem CID: 164855268
• Molecular Formula: C31H44N8O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.34
• IUPAC Name: propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2ccc(N(C)C(=O)OC(C)(C)C)nc2)n1
• InChI: InChI=1S/C31H44N8O5/c1-19(2)43-28(40)21-18-34-29(35-23-15-22(32)24(16-25(23)42-10)38(8)14-13-37(6)7)36-27(21)20-11-12-26(33-17-20)39(9)30(41)44-31(3,4)5/h11-12,15-19H,13-14,32H2,1-10H3,(H,34,35,36)
• InChIKey: SCKFMFUETIPEHK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 148.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate (CID 164855268) is propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2ccc(N(C)C(=O)OC(C)(C)C)nc2)n1.

What is the InChIKey of propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate?

The InChIKey is SCKFMFUETIPEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O5/c1-19(2)43-28(40)21-18-34-29(35-23-15-22(32)24(16-25(23)42-10)38(8)14-13-37(6)7)36-27(21)20-11-12-26(33-17-20)39(9)30(41)44-31(3,4)5/h11-12,15-19H,13-14,32H2,1-10H3,(H,34,35,36).

What are the key properties of propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate?

propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate has a molecular weight of 608.74 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 164855268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).