5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide

C30H38N8O2 — CID 46701318

IUPAC5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide
SMILESCN1CCN(c2cc(N3CCc4ccc(-c5ccc(C(=O)NC6CCC(O)CC6)nc5)cc4C3)nc(N)n2)CC1
InChIInChI=1S/C30H38N8O2/c1-36-12-14-37(15-13-36)27-17-28(35-30(31)34-27)38-11-10-20-2-3-21(16-23(20)19-38)22-4-9-26(32-18-22)29(40)33-24-5-7-25(39)8-6-24/h2-4,9,16-18,24-25,39H,5-8,10-15,19H2,1H3,(H,33,40)(H2,31,34,35)
InChIKeyHVUYGSFOOSUDKY-UHFFFAOYSA-N
MW542.69 g/mol
LogP2.47
Rot. Bonds5

About 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide

5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide (PubChem CID 46701318) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide
PubChem CID46701318
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide
SMILESCN1CCN(c2cc(N3CCc4ccc(-c5ccc(C(=O)NC6CCC(O)CC6)nc5)cc4C3)nc(N)n2)CC1
InChIInChI=1S/C30H38N8O2/c1-36-12-14-37(15-13-36)27-17-28(35-30(31)34-27)38-11-10-20-2-3-21(16-23(20)19-38)22-4-9-26(32-18-22)29(40)33-24-5-7-25(39)8-6-24/h2-4,9,16-18,24-25,39H,5-8,10-15,19H2,1H3,(H,33,40)(H2,31,34,35)
InChIKeyHVUYGSFOOSUDKY-UHFFFAOYSA-N
XLogP2.47
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide?
The IUPAC name of 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide (CID 46701318) is 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide is CN1CCN(c2cc(N3CCc4ccc(-c5ccc(C(=O)NC6CCC(O)CC6)nc5)cc4C3)nc(N)n2)CC1.
What is the InChIKey of 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide?
The InChIKey is HVUYGSFOOSUDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-36-12-14-37(15-13-36)27-17-28(35-30(31)34-27)38-11-10-20-2-3-21(16-23(20)19-38)22-4-9-26(32-18-22)29(40)33-24-5-7-25(39)8-6-24/h2-4,9,16-18,24-25,39H,5-8,10-15,19H2,1H3,(H,33,40)(H2,31,34,35).
What are the key properties of 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide?
5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide has a molecular weight of 542.69 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide is sourced from PubChem (CID 46701318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).