tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H32N6O3 — CID 68722684

About tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 68722684) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 68722684
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C31H32N6O3/c1-20-7-10-25(17-27(20)36-29-33-14-11-26(35-29)23-6-5-13-32-18-23)34-28(38)22-8-9-24-19-37(15-12-21(24)16-22)30(39)40-31(2,3)4/h5-11,13-14,16-18H,12,15,19H2,1-4H3,(H,34,38)(H,33,35,36)
• InChIKey: WYRHTVJPYUUJIH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 68722684) is tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(NC(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is WYRHTVJPYUUJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-20-7-10-25(17-27(20)36-29-33-14-11-26(35-29)23-6-5-13-32-18-23)34-28(38)22-8-9-24-19-37(15-12-21(24)16-22)30(39)40-31(2,3)4/h5-11,13-14,16-18H,12,15,19H2,1-4H3,(H,34,38)(H,33,35,36).

What are the key properties of tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 536.64 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 68722684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).