[6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone

C25H32ClN5O2 — CID 123467116

IUPAC[6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(NC3CCOCC3)CC2)ncnc1N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C25H32ClN5O2/c1-17-23(25(32)30-10-5-21(6-11-30)29-22-7-12-33-13-8-22)27-16-28-24(17)31-9-4-18-2-3-20(26)14-19(18)15-31/h2-3,14,16,21-22,29H,4-13,15H2,1H3
InChIKeyAWCBXPBPABHVHJ-UHFFFAOYSA-N
MW470.02 g/mol
LogP3.37
Rot. Bonds4

About [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone

[6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone (PubChem CID 123467116) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
PubChem CID123467116
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Name[6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(NC3CCOCC3)CC2)ncnc1N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C25H32ClN5O2/c1-17-23(25(32)30-10-5-21(6-11-30)29-22-7-12-33-13-8-22)27-16-28-24(17)31-9-4-18-2-3-20(26)14-19(18)15-31/h2-3,14,16,21-22,29H,4-13,15H2,1H3
InChIKeyAWCBXPBPABHVHJ-UHFFFAOYSA-N
XLogP3.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 54597146
[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
CID 118528102
(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 142826903
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone
CID 54597225
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-yl]methanone
CID 158946131
[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[4-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazin-3-yl]methanone
CID 118039440
methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen
CID 145225852
[6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 58035090
(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86302157
3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone
CID 26357699
2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide
CID 89394929
(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
CID 142827089

Frequently Asked Questions

What is the IUPAC name of [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?
The IUPAC name of [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone (CID 123467116) is [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone is Cc1c(C(=O)N2CCC(NC3CCOCC3)CC2)ncnc1N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?
The InChIKey is AWCBXPBPABHVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-17-23(25(32)30-10-5-21(6-11-30)29-22-7-12-33-13-8-22)27-16-28-24(17)31-9-4-18-2-3-20(26)14-19(18)15-31/h2-3,14,16,21-22,29H,4-13,15H2,1H3.
What are the key properties of [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?
[6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone has a molecular weight of 470.02 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 123467116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).