2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

C27H33N7O3 — CID 142525273

About 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 142525273) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 142525273
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CCN(CCO)C3)nc1Nc1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C27H33N7O3/c1-4-11-28-25(36)21-16-29-26(33-24(21)32-23-7-5-6-22(31-23)27(2,3)37)30-20-9-8-19-17-34(13-14-35)12-10-18(19)15-20/h4-9,15-16,35,37H,1,10-14,17H2,2-3H3,(H,28,36)(H2,29,30,31,32,33)
• InChIKey: AVJWOIKNRBFCPH-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 135.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 142525273) is 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CCN(CCO)C3)nc1Nc1cccc(C(C)(C)O)n1.

What is the InChIKey of 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is AVJWOIKNRBFCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-4-11-28-25(36)21-16-29-26(33-24(21)32-23-7-5-6-22(31-23)27(2,3)37)30-20-9-8-19-17-34(13-14-35)12-10-18(19)15-20/h4-9,15-16,35,37H,1,10-14,17H2,2-3H3,(H,28,36)(H2,29,30,31,32,33).

What are the key properties of 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 2.85, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 142525273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).