tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C35H41N7O4 — CID 140944791

About tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 140944791) has the molecular formula C35H41N7O4 and a molecular weight of 623.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
• PubChem CID: 140944791
• Molecular Formula: C35H41N7O4
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.32
• IUPAC Name: tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
• SMILES: CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)cc(-c3cncnc3)nc12
• InChI: InChI=1S/C35H41N7O4/c1-21(2)26-19-38-42-30(16-27(39-31(26)42)22-17-36-20-37-18-22)40(32(43)45-34(3,4)5)23-13-14-29-25(15-23)24-11-9-10-12-28(24)41(29)33(44)46-35(6,7)8/h9-12,16-21,23H,13-15H2,1-8H3/t23-/m1/s1
• InChIKey: MRZFONCBCJMQTK-HSZRJFAPSA-N
• XLogP: 7.35
• TPSA: 116.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 140944791) is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)cc(-c3cncnc3)nc12.

What is the InChIKey of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The InChIKey is MRZFONCBCJMQTK-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-21(2)26-19-38-42-30(16-27(39-31(26)42)22-17-36-20-37-18-22)40(32(43)45-34(3,4)5)23-13-14-29-25(15-23)24-11-9-10-12-28(24)41(29)33(44)46-35(6,7)8/h9-12,16-21,23H,13-15H2,1-8H3/t23-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 623.76 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 140944791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).