5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine

C34H44ClN9O4 — CID 146446110

About 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446110) has the molecular formula C34H44ClN9O4 and a molecular weight of 678.24 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146446110
• Molecular Formula: C34H44ClN9O4
• Molecular Weight: 678.24 g/mol
• Exact Mass: 677.32
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCC3CCOCC3)nc2)ccc1Cl
• InChI: InChI=1S/C34H44ClN9O4/c1-24(19-43-23-36-22-39-43)48-32-16-26(2-7-30(32)35)27-17-37-34(38-18-27)40-31-20-44(41-33(31)47-21-25-8-12-45-13-9-25)29-5-3-28(4-6-29)42-10-14-46-15-11-42/h2,7,16-18,20,22-25,28-29H,3-6,8-15,19,21H2,1H3,(H,37,38,40)/t24-,28?,29?/m0/s1
• InChIKey: TYWWQTDCJCBVEJ-NXGPHGMSSA-N
• XLogP: 5.42
• TPSA: 126.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.24
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-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146446110) is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCC3CCOCC3)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is TYWWQTDCJCBVEJ-NXGPHGMSSA-N. The full InChI is InChI=1S/C34H44ClN9O4/c1-24(19-43-23-36-22-39-43)48-32-16-26(2-7-30(32)35)27-17-37-34(38-18-27)40-31-20-44(41-33(31)47-21-25-8-12-45-13-9-25)29-5-3-28(4-6-29)42-10-14-46-15-11-42/h2,7,16-18,20,22-25,28-29H,3-6,8-15,19,21H2,1H3,(H,37,38,40)/t24-,28?,29?/m0/s1.

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

5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 678.24 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(oxan-4-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).