[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

C30H39N9O — CID 59402328

IUPAC[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
SMILESCC1Cc2ccc(-c3ccc(C(=O)N4CCN(C)CC4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C30H39N9O/c1-21-16-22-4-5-23(24-6-7-26(32-19-24)29(40)38-14-10-36(3)11-15-38)17-25(22)20-39(21)28-18-27(33-30(31)34-28)37-12-8-35(2)9-13-37/h4-7,17-19,21H,8-16,20H2,1-3H3,(H2,31,33,34)
InChIKeyQHYDRWPSYDSTTN-UHFFFAOYSA-N
MW541.70 g/mol
LogP2.21
Rot. Bonds4

About [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

[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 (PubChem CID 59402328) has the molecular formula C30H39N9O and a molecular weight of 541.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59402328
Molecular FormulaC30H39N9O
Molecular Weight541.70 g/mol
Exact Mass541.33
IUPAC Name[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
SMILESCC1Cc2ccc(-c3ccc(C(=O)N4CCN(C)CC4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C30H39N9O/c1-21-16-22-4-5-23(24-6-7-26(32-19-24)29(40)38-14-10-36(3)11-15-38)17-25(22)20-39(21)28-18-27(33-30(31)34-28)37-12-8-35(2)9-13-37/h4-7,17-19,21H,8-16,20H2,1-3H3,(H2,31,33,34)
InChIKeyQHYDRWPSYDSTTN-UHFFFAOYSA-N
XLogP2.21
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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
[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
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
4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 66741468
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
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-[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
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
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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1Cc2ccc(-c3ccc(C(=O)N4CCN(C)CC4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1.
What is the InChIKey of [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?
The InChIKey is QHYDRWPSYDSTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O/c1-21-16-22-4-5-23(24-6-7-26(32-19-24)29(40)38-14-10-36(3)11-15-38)17-25(22)20-39(21)28-18-27(33-30(31)34-28)37-12-8-35(2)9-13-37/h4-7,17-19,21H,8-16,20H2,1-3H3,(H2,31,33,34).
What are the key properties of [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?
[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 has a molecular weight of 541.70 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 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-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 59402328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).