4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide

C28H35N7O2 — CID 142557438

About 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide

4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide (PubChem CID 142557438) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
• PubChem CID: 142557438
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1ccnc(C(C)(C)C(C)(C)O)c1
• InChI: InChI=1S/C28H35N7O2/c1-6-11-31-25(36)22-17-32-26(34-20-8-7-18-9-12-29-16-19(18)14-20)35-24(22)33-21-10-13-30-23(15-21)27(2,3)28(4,5)37/h6-8,10,13-15,17,29,37H,1,9,11-12,16H2,2-5H3,(H,31,36)(H2,30,32,33,34,35)
• InChIKey: IRBLAWMNSHRVKB-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 124.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
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 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide (CID 142557438) is 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1ccnc(C(C)(C)C(C)(C)O)c1.

What is the InChIKey of 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?

The InChIKey is IRBLAWMNSHRVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-6-11-31-25(36)22-17-32-26(34-20-8-7-18-9-12-29-16-19(18)14-20)35-24(22)33-21-10-13-30-23(15-21)27(2,3)28(4,5)37/h6-8,10,13-15,17,29,37H,1,9,11-12,16H2,2-5H3,(H,31,36)(H2,30,32,33,34,35).

What are the key properties of 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?

4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 3.97, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 142557438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).