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

C26H37N7O2 — CID 59402356

IUPACmethyl 4-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc3c(c2)CN(c2cc(N4CCN(C)CC4)nc(N)n2)C(C)C3)CC1
InChIInChI=1S/C26H37N7O2/c1-18-14-20-4-5-21(19-6-8-32(9-7-19)26(34)35-3)15-22(20)17-33(18)24-16-23(28-25(27)29-24)31-12-10-30(2)11-13-31/h4-5,15-16,18-19H,6-14,17H2,1-3H3,(H2,27,28,29)
InChIKeyIWVZOPGNJHUECX-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.71
Rot. Bonds3

About 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

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 (PubChem CID 59402356) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-1-carboxylate
PubChem CID59402356
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Namemethyl 4-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc3c(c2)CN(c2cc(N4CCN(C)CC4)nc(N)n2)C(C)C3)CC1
InChIInChI=1S/C26H37N7O2/c1-18-14-20-4-5-21(19-6-8-32(9-7-19)26(34)35-3)15-22(20)17-33(18)24-16-23(28-25(27)29-24)31-12-10-30(2)11-13-31/h4-5,15-16,18-19H,6-14,17H2,1-3H3,(H2,27,28,29)
InChIKeyIWVZOPGNJHUECX-UHFFFAOYSA-N
XLogP2.71
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 66741468
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
[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]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
[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-[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
4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine
CID 91119381
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
4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide
CID 46701524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCC(c2ccc3c(c2)CN(c2cc(N4CCN(C)CC4)nc(N)n2)C(C)C3)CC1.
What is the InChIKey of 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?
The InChIKey is IWVZOPGNJHUECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2/c1-18-14-20-4-5-21(19-6-8-32(9-7-19)26(34)35-3)15-22(20)17-33(18)24-16-23(28-25(27)29-24)31-12-10-30(2)11-13-31/h4-5,15-16,18-19H,6-14,17H2,1-3H3,(H2,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 479.63 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59402356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).