methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C31H35N9O4 — CID 129091474

About methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 129091474) has the molecular formula C31H35N9O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 129091474
• Molecular Formula: C31H35N9O4
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.28
• IUPAC Name: methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(c2ccc(Nc3ncc(C(=O)NCc4cccnc4)c(Nc4cccc(C(C)(C)O)n4)n3)cc2)CC1
• InChI: InChI=1S/C31H35N9O4/c1-31(2,43)25-7-4-8-26(36-25)37-27-24(28(41)33-19-21-6-5-13-32-18-21)20-34-29(38-27)35-22-9-11-23(12-10-22)39-14-16-40(17-15-39)30(42)44-3/h4-13,18,20,43H,14-17,19H2,1-3H3,(H,33,41)(H2,34,35,36,37,38)
• InChIKey: OKIXVJJVOZXNNQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 157.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 129091474) is methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(Nc3ncc(C(=O)NCc4cccnc4)c(Nc4cccc(C(C)(C)O)n4)n3)cc2)CC1.

What is the InChIKey of methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is OKIXVJJVOZXNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O4/c1-31(2,43)25-7-4-8-26(36-25)37-27-24(28(41)33-19-21-6-5-13-32-18-21)20-34-29(38-27)35-22-9-11-23(12-10-22)39-14-16-40(17-15-39)30(42)44-3/h4-13,18,20,43H,14-17,19H2,1-3H3,(H,33,41)(H2,34,35,36,37,38).

What are the key properties of methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 597.68 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-5-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 129091474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).