1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one

C27H31N9O2 — CID 166799081

About 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one (PubChem CID 166799081) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799081
• Molecular Formula: C27H31N9O2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2cc(CN3CCCC3)ncn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C27H31N9O2/c1-4-23(37)20-14-28-25(33-24-12-18(29-16-30-24)15-36-10-5-6-11-36)13-22(20)32-21-9-7-8-19(26(21)38-3)27-31-17-35(2)34-27/h7-9,12-14,16-17H,4-6,10-11,15H2,1-3H3,(H2,28,29,30,32,33)
• InChIKey: YHWASMDDHSUTFJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one (CID 166799081) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2cc(CN3CCCC3)ncn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one?

The InChIKey is YHWASMDDHSUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-4-23(37)20-14-28-25(33-24-12-18(29-16-30-24)15-36-10-5-6-11-36)13-22(20)32-21-9-7-8-19(26(21)38-3)27-31-17-35(2)34-27/h7-9,12-14,16-17H,4-6,10-11,15H2,1-3H3,(H2,28,29,30,32,33).

What are the key properties of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one?

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 513.61 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).