4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one

C26H30ClN9O3 — CID 146470213

About 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one

4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one (PubChem CID 146470213) has the molecular formula C26H30ClN9O3 and a molecular weight of 552.04 g/mol. Its IUPAC name is 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one
• PubChem CID: 146470213
• Molecular Formula: C26H30ClN9O3
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.22
• IUPAC Name: 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one
• SMILES: CC(C)Oc1nn(C2CCC(=O)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C26H30ClN9O3/c1-16(2)38-25-23(14-36(32-25)20-5-7-21(37)8-6-20)31-26-28-11-19(12-29-26)18-4-9-22(27)24(10-18)39-17(3)13-35-15-30-33-34-35/h4,9-12,14-17,20H,5-8,13H2,1-3H3,(H,28,29,31)/t17-/m0/s1
• InChIKey: OUZPGSRBTLMLCR-KRWDZBQOSA-N
• XLogP: 4.66
• TPSA: 134.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one?

The IUPAC name of 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one (CID 146470213) is 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one.

What is the SMILES notation for 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one?

The canonical SMILES for 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one is CC(C)Oc1nn(C2CCC(=O)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one?

The InChIKey is OUZPGSRBTLMLCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30ClN9O3/c1-16(2)38-25-23(14-36(32-25)20-5-7-21(37)8-6-20)31-26-28-11-19(12-29-26)18-4-9-22(27)24(10-18)39-17(3)13-35-15-30-33-34-35/h4,9-12,14-17,20H,5-8,13H2,1-3H3,(H,28,29,31)/t17-/m0/s1.

What are the key properties of 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one?

4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one has a molecular weight of 552.04 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]cyclohexan-1-one is sourced from PubChem (CID 146470213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).