4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide

C28H34N8O — CID 155709595

About 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide

4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 155709595) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 155709595
• Molecular Formula: C28H34N8O
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CNCC3(C)C)nc1Nc1ccnc(C(C)(C)C#N)c1
• InChI: InChI=1S/C28H34N8O/c1-17(2)33-25(37)21-14-32-26(35-19-7-8-22-18(11-19)13-30-16-28(22,5)6)36-24(21)34-20-9-10-31-23(12-20)27(3,4)15-29/h7-12,14,17,30H,13,16H2,1-6H3,(H,33,37)(H2,31,32,34,35,36)
• InChIKey: KTFMIHVBROUZNJ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 127.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide (CID 155709595) is 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide is CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CNCC3(C)C)nc1Nc1ccnc(C(C)(C)C#N)c1.

What is the InChIKey of 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is KTFMIHVBROUZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-17(2)33-25(37)21-14-32-26(35-19-7-8-22-18(11-19)13-30-16-28(22,5)6)36-24(21)34-20-9-10-31-23(12-20)27(3,4)15-29/h7-12,14,17,30H,13,16H2,1-6H3,(H,33,37)(H2,31,32,34,35,36).

What are the key properties of 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide?

4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 498.64 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 155709595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).