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

C32H37ClN10O4 — CID 146446083

About 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446083) has the molecular formula C32H37ClN10O4 and a molecular weight of 661.17 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-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146446083
• Molecular Formula: C32H37ClN10O4
• Molecular Weight: 661.17 g/mol
• Exact Mass: 660.27
• 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-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCc3ncco3)nc2)ccc1Cl
• InChI: InChI=1S/C32H37ClN10O4/c1-22(17-42-21-34-20-38-42)47-29-14-23(2-7-27(29)33)24-15-36-32(37-16-24)39-28-18-43(40-31(28)46-19-30-35-8-11-45-30)26-5-3-25(4-6-26)41-9-12-44-13-10-41/h2,7-8,11,14-16,18,20-22,25-26H,3-6,9-10,12-13,17,19H2,1H3,(H,36,37,39)/t22-,25?,26?/m0/s1
• InChIKey: LVVABSWAYDITLC-OIEGUCRUSA-N
• XLogP: 5.18
• TPSA: 143.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.17
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146446083) is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCc3ncco3)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-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is LVVABSWAYDITLC-OIEGUCRUSA-N. The full InChI is InChI=1S/C32H37ClN10O4/c1-22(17-42-21-34-20-38-42)47-29-14-23(2-7-27(29)33)24-15-36-32(37-16-24)39-28-18-43(40-31(28)46-19-30-35-8-11-45-30)26-5-3-25(4-6-26)41-9-12-44-13-10-41/h2,7-8,11,14-16,18,20-22,25-26H,3-6,9-10,12-13,17,19H2,1H3,(H,36,37,39)/t22-,25?,26?/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-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 661.17 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 14 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-(1,3-oxazol-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).