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

C33H44ClN9O4 — CID 146446445

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

5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446445) has the molecular formula C33H44ClN9O4 and a molecular weight of 666.23 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)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-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146446445
• Molecular Formula: C33H44ClN9O4
• Molecular Weight: 666.23 g/mol
• Exact Mass: 665.32
• IUPAC Name: 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COC(C)CCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C33H44ClN9O4/c1-23(44-3)10-13-46-32-30(20-43(40-32)28-7-5-27(6-8-28)41-11-14-45-15-12-41)39-33-36-17-26(18-37-33)25-4-9-29(34)31(16-25)47-24(2)19-42-22-35-21-38-42/h4,9,16-18,20-24,27-28H,5-8,10-15,19H2,1-3H3,(H,36,37,39)
• InChIKey: DPLPSPDHACUFRM-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 126.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.23
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)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-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine (CID 146446445) is 5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)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-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)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-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine is COC(C)CCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cncn3)c2)cn1.

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

The InChIKey is DPLPSPDHACUFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN9O4/c1-23(44-3)10-13-46-32-30(20-43(40-32)28-7-5-27(6-8-28)41-11-14-45-15-12-41)39-33-36-17-26(18-37-33)25-4-9-29(34)31(16-25)47-24(2)19-42-22-35-21-38-42/h4,9,16-18,20-24,27-28H,5-8,10-15,19H2,1-3H3,(H,36,37,39).

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

5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 666.23 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 13 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-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).