tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate

C29H32ClFN8O4 — CID 170711832

About tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 170711832) has the molecular formula C29H32ClFN8O4 and a molecular weight of 611.08 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 170711832
• Molecular Formula: C29H32ClFN8O4
• Molecular Weight: 611.08 g/mol
• Exact Mass: 610.22
• IUPAC Name: tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCOC(c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)C3)nc2c(=O)n1C
• InChI: InChI=1S/C29H32ClFN8O4/c1-16-33-24-23(20-7-6-18(30)10-21(20)31)34-27(35-25(24)26(40)36(16)5)37-8-9-42-22(15-37)17-11-32-39(12-17)19-13-38(14-19)28(41)43-29(2,3)4/h6-7,10-12,19,22H,8-9,13-15H2,1-5H3
• InChIKey: MYRWKAMJQUQNBK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 120.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.08
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 170711832) is tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate is Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCOC(c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)C3)nc2c(=O)n1C.

What is the InChIKey of tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is MYRWKAMJQUQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN8O4/c1-16-33-24-23(20-7-6-18(30)10-21(20)31)34-27(35-25(24)26(40)36(16)5)37-8-9-42-22(15-37)17-11-32-39(12-17)19-13-38(14-19)28(41)43-29(2,3)4/h6-7,10-12,19,22H,8-9,13-15H2,1-5H3.

What are the key properties of tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 611.08 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 170711832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).