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

C33H40ClN11O3 — CID 153467201

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

4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 153467201) has the molecular formula C33H40ClN11O3 and a molecular weight of 674.21 g/mol. Its IUPAC name is 4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 153467201
• Molecular Formula: C33H40ClN11O3
• Molecular Weight: 674.21 g/mol
• Exact Mass: 673.30
• IUPAC Name: 4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cncn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCn3cccn3)n2)ccc1Cl
• InChI: InChI=1S/C33H40ClN11O3/c1-24(20-44-23-35-22-38-44)48-31-19-25(3-8-28(31)34)29-9-11-36-33(39-29)40-30-21-45(41-32(30)47-18-15-43-12-2-10-37-43)27-6-4-26(5-7-27)42-13-16-46-17-14-42/h2-3,8-12,19,21-24,26-27H,4-7,13-18,20H2,1H3,(H,36,39,40)/t24-,26?,27?/m0/s1
• InChIKey: HFGGWCNHHTXFJA-NNTRXQOJSA-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 4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 153467201) is 4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine.

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

The canonical SMILES for 4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cncn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCn3cccn3)n2)ccc1Cl.

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

The InChIKey is HFGGWCNHHTXFJA-NNTRXQOJSA-N. The full InChI is InChI=1S/C33H40ClN11O3/c1-24(20-44-23-35-22-38-44)48-31-19-25(3-8-28(31)34)29-9-11-36-33(39-29)40-30-21-45(41-32(30)47-18-15-43-12-2-10-37-43)27-6-4-26(5-7-27)42-13-16-46-17-14-42/h2-3,8-12,19,21-24,26-27H,4-7,13-18,20H2,1H3,(H,36,39,40)/t24-,26?,27?/m0/s1.

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

4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-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 4-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 153467201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).