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

C30H34ClN11O4 — CID 146445922

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

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146445922) has the molecular formula C30H34ClN11O4 and a molecular weight of 648.13 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146445922
• Molecular Formula: C30H34ClN11O4
• Molecular Weight: 648.13 g/mol
• Exact Mass: 647.25
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3Oc3ncco3)nc2)ccc1Cl
• InChI: InChI=1S/C30H34ClN11O4/c1-20(17-41-19-35-38-39-41)45-27-14-21(2-7-25(27)31)22-15-33-29(34-16-22)36-26-18-42(37-28(26)46-30-32-8-11-44-30)24-5-3-23(4-6-24)40-9-12-43-13-10-40/h2,7-8,11,14-16,18-20,23-24H,3-6,9-10,12-13,17H2,1H3,(H,33,34,36)/t20-,23?,24?/m0/s1
• InChIKey: GUIHODZCAGPYIL-XOYNAWAESA-N
• XLogP: 4.79
• TPSA: 156.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.13
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146445922) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3Oc3ncco3)nc2)ccc1Cl.

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

The InChIKey is GUIHODZCAGPYIL-XOYNAWAESA-N. The full InChI is InChI=1S/C30H34ClN11O4/c1-20(17-41-19-35-38-39-41)45-27-14-21(2-7-25(27)31)22-15-33-29(34-16-22)36-26-18-42(37-28(26)46-30-32-8-11-44-30)24-5-3-23(4-6-24)40-9-12-43-13-10-40/h2,7-8,11,14-16,18-20,23-24H,3-6,9-10,12-13,17H2,1H3,(H,33,34,36)/t20-,23?,24?/m0/s1.

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

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 648.13 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(1,3-oxazol-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146445922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).