5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide

C26H33N9O — CID 90727155

IUPAC5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide
SMILESCC1Cc2ccc(CCc3cnc(C(N)=O)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C26H33N9O/c1-17-11-20-6-5-18(3-4-19-14-29-25(24(27)36)30-15-19)12-21(20)16-35(17)23-13-22(31-26(28)32-23)34-9-7-33(2)8-10-34/h5-6,12-15,17H,3-4,7-11,16H2,1-2H3,(H2,27,36)(H2,28,31,32)
InChIKeyHHGHMSASCGXEQT-UHFFFAOYSA-N
MW487.61 g/mol
LogP1.44
Rot. Bonds6

About 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide

5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide (PubChem CID 90727155) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide
PubChem CID90727155
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide
SMILESCC1Cc2ccc(CCc3cnc(C(N)=O)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C26H33N9O/c1-17-11-20-6-5-18(3-4-19-14-29-25(24(27)36)30-15-19)12-21(20)16-35(17)23-13-22(31-26(28)32-23)34-9-7-33(2)8-10-34/h5-6,12-15,17H,3-4,7-11,16H2,1-2H3,(H2,27,36)(H2,28,31,32)
InChIKeyHHGHMSASCGXEQT-UHFFFAOYSA-N
XLogP1.44
TPSA130.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide?
The IUPAC name of 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide (CID 90727155) is 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide is CC1Cc2ccc(CCc3cnc(C(N)=O)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1.
What is the InChIKey of 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide?
The InChIKey is HHGHMSASCGXEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-17-11-20-6-5-18(3-4-19-14-29-25(24(27)36)30-15-19)12-21(20)16-35(17)23-13-22(31-26(28)32-23)34-9-7-33(2)8-10-34/h5-6,12-15,17H,3-4,7-11,16H2,1-2H3,(H2,27,36)(H2,28,31,32).
What are the key properties of 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide?
5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 90727155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).