[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

C27H33N9O2 — CID 59402354

IUPAC[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
SMILESCC1Cc2ccc(-c3cnc(C(=O)N4CC(O)C4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C27H33N9O2/c1-17-9-18-3-4-19(21-12-29-25(30-13-21)26(38)35-15-22(37)16-35)10-20(18)14-36(17)24-11-23(31-27(28)32-24)34-7-5-33(2)6-8-34/h3-4,10-13,17,22,37H,5-9,14-16H2,1-2H3,(H2,28,31,32)
InChIKeyVBBBZBWOAISVLN-UHFFFAOYSA-N
MW515.62 g/mol
LogP1.04
Rot. Bonds4

About [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

[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 (PubChem CID 59402354) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 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]pyrimidin-2-yl]-(3-hydroxyazetidin-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]pyrimidin-2-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID59402354
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Name[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
SMILESCC1Cc2ccc(-c3cnc(C(=O)N4CC(O)C4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C27H33N9O2/c1-17-9-18-3-4-19(21-12-29-25(30-13-21)26(38)35-15-22(37)16-35)10-20(18)14-36(17)24-11-23(31-27(28)32-24)34-7-5-33(2)6-8-34/h3-4,10-13,17,22,37H,5-9,14-16H2,1-2H3,(H2,28,31,32)
InChIKeyVBBBZBWOAISVLN-UHFFFAOYSA-N
XLogP1.04
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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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]pyrimidin-2-yl]-(3-hydroxyazetidin-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]pyrimidin-2-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 59402354) is [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.
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]pyrimidin-2-yl]-(3-hydroxyazetidin-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]pyrimidin-2-yl]-(3-hydroxyazetidin-1-yl)methanone is CC1Cc2ccc(-c3cnc(C(=O)N4CC(O)C4)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]pyrimidin-2-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is VBBBZBWOAISVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-17-9-18-3-4-19(21-12-29-25(30-13-21)26(38)35-15-22(37)16-35)10-20(18)14-36(17)24-11-23(31-27(28)32-24)34-7-5-33(2)6-8-34/h3-4,10-13,17,22,37H,5-9,14-16H2,1-2H3,(H2,28,31,32).
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]pyrimidin-2-yl]-(3-hydroxyazetidin-1-yl)methanone?
[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 has a molecular weight of 515.62 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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]pyrimidin-2-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 59402354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).