tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C33H42ClN9O2 — CID 155683671

About tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 155683671) has the molecular formula C33H42ClN9O2 and a molecular weight of 632.21 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 155683671
• Molecular Formula: C33H42ClN9O2
• Molecular Weight: 632.21 g/mol
• Exact Mass: 631.31
• IUPAC Name: tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: Cc1ccc2n[nH]c(C)c2c1-c1nc2nc(N3CC(N(C)C)C3)nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c2cc1Cl
• InChI: InChI=1S/C33H42ClN9O2/c1-19-8-9-24-26(20(2)38-39-24)25(19)27-23(34)14-22-28(35-27)36-30(42-15-21(16-42)40(6)7)37-29(22)41-12-10-33(11-13-41)17-43(18-33)31(44)45-32(3,4)5/h8-9,14,21H,10-13,15-18H2,1-7H3,(H,38,39)
• InChIKey: VWLUBPNXBQHISB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.21
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 155683671) is tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1ccc2n[nH]c(C)c2c1-c1nc2nc(N3CC(N(C)C)C3)nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c2cc1Cl.

What is the InChIKey of tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is VWLUBPNXBQHISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN9O2/c1-19-8-9-24-26(20(2)38-39-24)25(19)27-23(34)14-22-28(35-27)36-30(42-15-21(16-42)40(6)7)37-29(22)41-12-10-33(11-13-41)17-43(18-33)31(44)45-32(3,4)5/h8-9,14,21H,10-13,15-18H2,1-7H3,(H,38,39).

What are the key properties of tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 632.21 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 155683671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).