1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

C31H40N10O2 — CID 44546612

About 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44546612) has the molecular formula C31H40N10O2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
• PubChem CID: 44546612
• Molecular Formula: C31H40N10O2
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.33
• IUPAC Name: 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
• SMILES: CN1CCN(C2CCN(c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)n3)CC2)CC1
• InChI: InChI=1S/C31H40N10O2/c1-38-16-18-39(19-17-38)25-10-14-40(15-11-25)29-35-28(36-30(37-29)41-20-26-6-7-27(21-41)43-26)22-2-4-23(5-3-22)33-31(42)34-24-8-12-32-13-9-24/h2-5,8-9,12-13,25-27H,6-7,10-11,14-21H2,1H3,(H2,32,33,34,42)
• InChIKey: QVZLDXWPKDFPFG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 114.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The IUPAC name of 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44546612) is 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.

What is the SMILES notation for 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The canonical SMILES for 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is CN1CCN(C2CCN(c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)n3)CC2)CC1.

What is the InChIKey of 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The InChIKey is QVZLDXWPKDFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N10O2/c1-38-16-18-39(19-17-38)25-10-14-40(15-11-25)29-35-28(36-30(37-29)41-20-26-6-7-27(21-41)43-26)22-2-4-23(5-3-22)33-31(42)34-24-8-12-32-13-9-24/h2-5,8-9,12-13,25-27H,6-7,10-11,14-21H2,1H3,(H2,32,33,34,42).

What are the key properties of 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 584.73 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44546612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).