5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine

C27H30ClF2N9O2 — CID 146320849

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146320849) has the molecular formula C27H30ClF2N9O2 and a molecular weight of 586.05 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]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-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146320849
• Molecular Formula: C27H30ClF2N9O2
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.22
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCCCC4)nc3OC[C@@H]3CC3(F)F)nc2)ccc1Cl
• InChI: InChI=1S/C27H30ClF2N9O2/c1-17(13-38-16-33-36-37-38)41-24-9-18(7-8-22(24)28)19-11-31-26(32-12-19)34-23-14-39(21-5-3-2-4-6-21)35-25(23)40-15-20-10-27(20,29)30/h7-9,11-12,14,16-17,20-21H,2-6,10,13,15H2,1H3,(H,31,32,34)/t17-,20-/m0/s1
• InChIKey: RUWSKEYXAVXOPE-PXNSSMCTSA-N
• XLogP: 5.73
• TPSA: 117.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]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-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 146320849) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]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-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]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-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCCCC4)nc3OC[C@@H]3CC3(F)F)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is RUWSKEYXAVXOPE-PXNSSMCTSA-N. The full InChI is InChI=1S/C27H30ClF2N9O2/c1-17(13-38-16-33-36-37-38)41-24-9-18(7-8-22(24)28)19-11-31-26(32-12-19)34-23-14-39(21-5-3-2-4-6-21)35-25(23)40-15-20-10-27(20,29)30/h7-9,11-12,14,16-17,20-21H,2-6,10,13,15H2,1H3,(H,31,32,34)/t17-,20-/m0/s1.

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

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 586.05 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-cyclohexyl-3-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146320849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).