N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide

C27H31N9O2 — CID 90369535

About N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide

N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 90369535) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide
• PubChem CID: 90369535
• Molecular Formula: C27H31N9O2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCCN1c1ncc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cc1C#N
• InChI: InChI=1S/C27H31N9O2/c1-19(37)30-17-24-3-2-8-36(24)26-20(14-28)13-21(15-32-26)25-6-7-29-27(34-25)33-22-4-5-23(31-16-22)18-35-9-11-38-12-10-35/h4-7,13,15-16,24H,2-3,8-12,17-18H2,1H3,(H,30,37)(H,29,33,34)
• InChIKey: FWKSFMRDEKRKQE-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 132.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide?

The IUPAC name of N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide (CID 90369535) is N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide is CC(=O)NCC1CCCN1c1ncc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cc1C#N.

What is the InChIKey of N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide?

The InChIKey is FWKSFMRDEKRKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-19(37)30-17-24-3-2-8-36(24)26-20(14-28)13-21(15-32-26)25-6-7-29-27(34-25)33-22-4-5-23(31-16-22)18-35-9-11-38-12-10-35/h4-7,13,15-16,24H,2-3,8-12,17-18H2,1H3,(H,30,37)(H,29,33,34).

What are the key properties of N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide?

N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 513.61 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[3-cyano-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 90369535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).