1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C28H35N7O3 — CID 66588962

About 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 66588962) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 66588962
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: COC1CCC(n2ncc3c(N4C[C@H]5CC[C@H](C4)O5)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
• InChI: InChI=1S/C28H35N7O3/c1-37-21-10-8-20(9-11-21)35-27-24(14-29-35)26(34-15-22-12-13-23(16-34)38-22)32-25(33-27)17-2-4-18(5-3-17)30-28(36)31-19-6-7-19/h2-5,14,19-23H,6-13,15-16H2,1H3,(H2,30,31,36)/t20?,21?,22-,23-/m1/s1
• InChIKey: RIWKUMGHZXCSPC-BWWMBTDCSA-N
• XLogP: 4.27
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 66588962) is 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is COC1CCC(n2ncc3c(N4C[C@H]5CC[C@H](C4)O5)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1.

What is the InChIKey of 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is RIWKUMGHZXCSPC-BWWMBTDCSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-37-21-10-8-20(9-11-21)35-27-24(14-29-35)26(34-15-22-12-13-23(16-34)38-22)32-25(33-27)17-2-4-18(5-3-17)30-28(36)31-19-6-7-19/h2-5,14,19-23H,6-13,15-16H2,1H3,(H2,30,31,36)/t20?,21?,22-,23-/m1/s1.

What are the key properties of 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 517.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 66588962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).