5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine

C33H40ClN11O3 — CID 146446090

About 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446090) has the molecular formula C33H40ClN11O3 and a molecular weight of 674.21 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146446090
• Molecular Formula: C33H40ClN11O3
• Molecular Weight: 674.21 g/mol
• Exact Mass: 673.30
• IUPAC Name: 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: CC(Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCn3cccn3)nc2)ccc1Cl
• InChI: InChI=1S/C33H40ClN11O3/c1-24(20-44-23-35-22-39-44)48-31-17-25(3-8-29(31)34)26-18-36-33(37-19-26)40-30-21-45(41-32(30)47-16-13-43-10-2-9-38-43)28-6-4-27(5-7-28)42-11-14-46-15-12-42/h2-3,8-10,17-19,21-24,27-28H,4-7,11-16,20H2,1H3,(H,36,37,40)
• InChIKey: GBLOAUKBIXFCIS-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 135.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.21
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146446090) is 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCn3cccn3)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is GBLOAUKBIXFCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN11O3/c1-24(20-44-23-35-22-39-44)48-31-17-25(3-8-29(31)34)26-18-36-33(37-19-26)40-30-21-45(41-32(30)47-16-13-43-10-2-9-38-43)28-6-4-27(5-7-28)42-11-14-46-15-12-42/h2-3,8-10,17-19,21-24,27-28H,4-7,11-16,20H2,1H3,(H,36,37,40).

What are the key properties of 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 674.21 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).