2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

C26H29F2N7O2 — CID 137472173

About 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 137472173) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 137472173
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CN(C)CC3(F)F)nc1Nc1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C26H29F2N7O2/c1-5-11-29-23(36)18-13-30-24(34-22(18)33-21-8-6-7-20(32-21)25(2,3)37)31-17-9-10-19-16(12-17)14-35(4)15-26(19,27)28/h5-10,12-13,37H,1,11,14-15H2,2-4H3,(H,29,36)(H2,30,31,32,33,34)
• InChIKey: IBEWHCJIIOLMDS-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 115.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 137472173) is 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CN(C)CC3(F)F)nc1Nc1cccc(C(C)(C)O)n1.

What is the InChIKey of 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is IBEWHCJIIOLMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-5-11-29-23(36)18-13-30-24(34-22(18)33-21-8-6-7-20(32-21)25(2,3)37)31-17-9-10-19-16(12-17)14-35(4)15-26(19,27)28/h5-10,12-13,37H,1,11,14-15H2,2-4H3,(H,29,36)(H2,30,31,32,33,34).

What are the key properties of 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 137472173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).