3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide

C29H31N9O2 — CID 175462324

About 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide

3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide (PubChem CID 175462324) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide
• PubChem CID: 175462324
• Molecular Formula: C29H31N9O2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide
• SMILES: CC1CNCCN1c1ccc(NC(=O)c2cccc(CNc3ncc(-c4ccnc(N)n4)c4c3CCO4)c2)nc1
• InChI: InChI=1S/C29H31N9O2/c1-18-14-31-10-11-38(18)21-5-6-25(33-16-21)37-28(39)20-4-2-3-19(13-20)15-34-27-22-8-12-40-26(22)23(17-35-27)24-7-9-32-29(30)36-24/h2-7,9,13,16-18,31H,8,10-12,14-15H2,1H3,(H,34,35)(H2,30,32,36)(H,33,37,39)
• InChIKey: VXDHRYFWDZPWQK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 143.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide?

The IUPAC name of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide (CID 175462324) is 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide.

What is the SMILES notation for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide?

The canonical SMILES for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide is CC1CNCCN1c1ccc(NC(=O)c2cccc(CNc3ncc(-c4ccnc(N)n4)c4c3CCO4)c2)nc1.

What is the InChIKey of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide?

The InChIKey is VXDHRYFWDZPWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-18-14-31-10-11-38(18)21-5-6-25(33-16-21)37-28(39)20-4-2-3-19(13-20)15-34-27-22-8-12-40-26(22)23(17-35-27)24-7-9-32-29(30)36-24/h2-7,9,13,16-18,31H,8,10-12,14-15H2,1H3,(H,34,35)(H2,30,32,36)(H,33,37,39).

What are the key properties of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide?

3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide has a molecular weight of 537.63 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-(2-methylpiperazin-1-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 175462324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).