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

C27H40N8O — CID 91393247

IUPAC4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide
SMILESCC1Cc2ccc(CCC3CCN(C(N)=O)CC3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C27H40N8O/c1-19-15-22-6-5-21(4-3-20-7-9-34(10-8-20)27(29)36)16-23(22)18-35(19)25-17-24(30-26(28)31-25)33-13-11-32(2)12-14-33/h5-6,16-17,19-20H,3-4,7-15,18H2,1-2H3,(H2,29,36)(H2,28,30,31)
InChIKeyMMVMONYQSMNWMK-UHFFFAOYSA-N
MW492.67 g/mol
LogP2.49
Rot. Bonds5

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

4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide (PubChem CID 91393247) has the molecular formula C27H40N8O and a molecular weight of 492.67 g/mol. Its IUPAC name is 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide
PubChem CID91393247
Molecular FormulaC27H40N8O
Molecular Weight492.67 g/mol
Exact Mass492.33
IUPAC Name4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide
SMILESCC1Cc2ccc(CCC3CCN(C(N)=O)CC3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C27H40N8O/c1-19-15-22-6-5-21(4-3-20-7-9-34(10-8-20)27(29)36)16-23(22)18-35(19)25-17-24(30-26(28)31-25)33-13-11-32(2)12-14-33/h5-6,16-17,19-20H,3-4,7-15,18H2,1-2H3,(H2,29,36)(H2,28,30,31)
InChIKeyMMVMONYQSMNWMK-UHFFFAOYSA-N
XLogP2.49
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 4-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-1-carboxylate
CID 59402356
4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 66741468
[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 59402328
[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 59402321
[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 59402354
[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
CID 46701725
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
4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
CID 59402352
2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol
CID 160802534
N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide
CID 90897170
4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
CID 59402319

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide (CID 91393247) is 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide is CC1Cc2ccc(CCC3CCN(C(N)=O)CC3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1.
What is the InChIKey of 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide?
The InChIKey is MMVMONYQSMNWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O/c1-19-15-22-6-5-21(4-3-20-7-9-34(10-8-20)27(29)36)16-23(22)18-35(19)25-17-24(30-26(28)31-25)33-13-11-32(2)12-14-33/h5-6,16-17,19-20H,3-4,7-15,18H2,1-2H3,(H2,29,36)(H2,28,30,31).
What are the key properties of 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide?
4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide has a molecular weight of 492.67 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 91393247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).