(1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H37N7O3 — CID 59496689

IUPAC(1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)OC3CCN(C(=O)c5ccccc5)CC3)CC4)nc(N)n2)CC1
InChIInChI=1S/C31H37N7O3/c1-35-15-17-36(18-16-35)28-20-27(33-30(32)34-28)24-8-7-22-9-12-38(21-25(22)19-24)31(40)41-26-10-13-37(14-11-26)29(39)23-5-3-2-4-6-23/h2-8,19-20,26H,9-18,21H2,1H3,(H2,32,33,34)
InChIKeyRYWAYRXYHDJENO-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.28
Rot. Bonds4

About (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

(1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59496689) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59496689
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name(1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)OC3CCN(C(=O)c5ccccc5)CC3)CC4)nc(N)n2)CC1
InChIInChI=1S/C31H37N7O3/c1-35-15-17-36(18-16-35)28-20-27(33-30(32)34-28)24-8-7-22-9-12-38(21-25(22)19-24)31(40)41-26-10-13-37(14-11-26)29(39)23-5-3-2-4-6-23/h2-8,19-20,26H,9-18,21H2,1H3,(H2,32,33,34)
InChIKeyRYWAYRXYHDJENO-UHFFFAOYSA-N
XLogP3.28
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

PK-Thpp
CID 53464059
1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 59239089
ethyl N-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]carbamate
CID 59239380
6-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168273323
6-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 168288387
6-[5-Fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168288432
N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 86295253
N-[4-methyl-3-[6-[(2R)-2-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86296310
N-[4-methyl-3-[6-[(2S)-2-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86296311
3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86298298
tert-butyl 2-(2-methyl-5-(3-(trifluoromethyl)benzamido)phenyl)-4-morpholino-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 90456262
Ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate
CID 25024335

Frequently Asked Questions

What is the IUPAC name of (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59496689) is (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)OC3CCN(C(=O)c5ccccc5)CC3)CC4)nc(N)n2)CC1.
What is the InChIKey of (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RYWAYRXYHDJENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-35-15-17-36(18-16-35)28-20-27(33-30(32)34-28)24-8-7-22-9-12-38(21-25(22)19-24)31(40)41-26-10-13-37(14-11-26)29(39)23-5-3-2-4-6-23/h2-8,19-20,26H,9-18,21H2,1H3,(H2,32,33,34).
What are the key properties of (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59496689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).