5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine

C34H47ClN10O4 — CID 146446303

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446303) has the molecular formula C34H47ClN10O4 and a molecular weight of 695.27 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146446303
• Molecular Formula: C34H47ClN10O4
• Molecular Weight: 695.27 g/mol
• Exact Mass: 694.35
• IUPAC Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COCCC(C)Oc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C34H47ClN10O4/c1-22(12-13-46-5)49-33-31(20-45(40-33)29-9-7-28(8-10-29)43-17-23(2)47-24(3)18-43)39-34-36-15-27(16-37-34)26-6-11-30(35)32(14-26)48-25(4)19-44-21-38-41-42-44/h6,11,14-16,20-25,28-29H,7-10,12-13,17-19H2,1-5H3,(H,36,37,39)/t22?,23-,24+,25?,28?,29?
• InChIKey: RLTASRQAUBJFNG-HOJHUHEOSA-N
• XLogP: 5.59
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.27
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146446303) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine is COCCC(C)Oc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is RLTASRQAUBJFNG-HOJHUHEOSA-N. The full InChI is InChI=1S/C34H47ClN10O4/c1-22(12-13-46-5)49-33-31(20-45(40-33)29-9-7-28(8-10-29)43-17-23(2)47-24(3)18-43)39-34-36-15-27(16-37-34)26-6-11-30(35)32(14-26)48-25(4)19-44-21-38-41-42-44/h6,11,14-16,20-25,28-29H,7-10,12-13,17-19H2,1-5H3,(H,36,37,39)/t22?,23-,24+,25?,28?,29?.

What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 695.27 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).