1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one

C28H35N7O — CID 148664924

IUPAC1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one
SMILESCCCC(=O)c1cccc(-c2ccc3c(c2)CN(c2cc(N4CCN(C)CC4)nc(N)n2)C(C)C3)n1
InChIInChI=1S/C28H35N7O/c1-4-6-25(36)24-8-5-7-23(30-24)21-10-9-20-15-19(2)35(18-22(20)16-21)27-17-26(31-28(29)32-27)34-13-11-33(3)12-14-34/h5,7-10,16-17,19H,4,6,11-15,18H2,1-3H3,(H2,29,31,32)
InChIKeyNONTWIFFQHDXDH-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.81
Rot. Bonds6

About 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one

1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one (PubChem CID 148664924) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one
PubChem CID148664924
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one
SMILESCCCC(=O)c1cccc(-c2ccc3c(c2)CN(c2cc(N4CCN(C)CC4)nc(N)n2)C(C)C3)n1
InChIInChI=1S/C28H35N7O/c1-4-6-25(36)24-8-5-7-23(30-24)21-10-9-20-15-19(2)35(18-22(20)16-21)27-17-26(31-28(29)32-27)34-13-11-33(3)12-14-34/h5,7-10,16-17,19H,4,6,11-15,18H2,1-3H3,(H2,29,31,32)
InChIKeyNONTWIFFQHDXDH-UHFFFAOYSA-N
XLogP3.81
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one?
The IUPAC name of 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one (CID 148664924) is 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one.
What is the SMILES notation for 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one?
The canonical SMILES for 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one is CCCC(=O)c1cccc(-c2ccc3c(c2)CN(c2cc(N4CCN(C)CC4)nc(N)n2)C(C)C3)n1.
What is the InChIKey of 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one?
The InChIKey is NONTWIFFQHDXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-4-6-25(36)24-8-5-7-23(30-24)21-10-9-20-15-19(2)35(18-22(20)16-21)27-17-26(31-28(29)32-27)34-13-11-33(3)12-14-34/h5,7-10,16-17,19H,4,6,11-15,18H2,1-3H3,(H2,29,31,32).
What are the key properties of 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one?
1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one has a molecular weight of 485.64 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one is sourced from PubChem (CID 148664924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).