tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C31H39ClN10O4 — CID 146470198

About tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 146470198) has the molecular formula C31H39ClN10O4 and a molecular weight of 651.17 g/mol. Its IUPAC name is tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 146470198
• Molecular Formula: C31H39ClN10O4
• Molecular Weight: 651.17 g/mol
• Exact Mass: 650.28
• IUPAC Name: tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(C)Oc1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C31H39ClN10O4/c1-19(2)44-27-25(15-42(37-27)23-10-31(11-23)16-40(17-31)29(43)46-30(4,5)6)36-28-33-12-22(13-34-28)21-7-8-24(32)26(9-21)45-20(3)14-41-18-35-38-39-41/h7-9,12-13,15,18-20,23H,10-11,14,16-17H2,1-6H3,(H,33,34,36)
• InChIKey: ASWPXUUOSIVBRQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 147.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.17
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 146470198) is tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)Oc1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1.

What is the InChIKey of tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is ASWPXUUOSIVBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN10O4/c1-19(2)44-27-25(15-42(37-27)23-10-31(11-23)16-40(17-31)29(43)46-30(4,5)6)36-28-33-12-22(13-34-28)21-7-8-24(32)26(9-21)45-20(3)14-41-18-35-38-39-41/h7-9,12-13,15,18-20,23H,10-11,14,16-17H2,1-6H3,(H,33,34,36).

What are the key properties of tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 651.17 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-propan-2-yloxypyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146470198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).