isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone

C21H23N5O — CID 126889202

IUPACisoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCc1cc(N(C)C2CCN(C(=O)c3nccc4ccccc34)CC2)ncn1
InChIInChI=1S/C21H23N5O/c1-15-13-19(24-14-23-15)25(2)17-8-11-26(12-9-17)21(27)20-18-6-4-3-5-16(18)7-10-22-20/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3
InChIKeyBPSOIKDJRAKJFM-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.07
Rot. Bonds3

About isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone

isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 126889202) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
PubChem CID126889202
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Nameisoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCc1cc(N(C)C2CCN(C(=O)c3nccc4ccccc34)CC2)ncn1
InChIInChI=1S/C21H23N5O/c1-15-13-19(24-14-23-15)25(2)17-8-11-26(12-9-17)21(27)20-18-6-4-3-5-16(18)7-10-22-20/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3
InChIKeyBPSOIKDJRAKJFM-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889184
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889178
6-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 126889556
[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 171336329
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 126889193
isoquinolin-1-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 54670767
N,6-dimethyl-N-[1-[(2-methylpyrimidin-4-yl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 126889406
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
(4,4-difluorocyclohexyl)-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 171333775
3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889247
2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate
CID 51130465

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone (CID 126889202) is isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone is Cc1cc(N(C)C2CCN(C(=O)c3nccc4ccccc34)CC2)ncn1.
What is the InChIKey of isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is BPSOIKDJRAKJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15-13-19(24-14-23-15)25(2)17-8-11-26(12-9-17)21(27)20-18-6-4-3-5-16(18)7-10-22-20/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3.
What are the key properties of isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?
isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 361.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 126889202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).