N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

C21H29N5 — CID 56719274

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine
SMILESCc1nc(NCCN2CCc3ccccc3C2)cc(C2CCCNC2)n1
InChIInChI=1S/C21H29N5/c1-16-24-20(18-7-4-9-22-14-18)13-21(25-16)23-10-12-26-11-8-17-5-2-3-6-19(17)15-26/h2-3,5-6,13,18,22H,4,7-12,14-15H2,1H3,(H,23,24,25)
InChIKeyXIRHIIOYMCUUJE-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.72
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine (PubChem CID 56719274) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine
PubChem CID56719274
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine
SMILESCc1nc(NCCN2CCc3ccccc3C2)cc(C2CCCNC2)n1
InChIInChI=1S/C21H29N5/c1-16-24-20(18-7-4-9-22-14-18)13-21(25-16)23-10-12-26-11-8-17-5-2-3-6-19(17)15-26/h2-3,5-6,13,18,22H,4,7-12,14-15H2,1H3,(H,23,24,25)
InChIKeyXIRHIIOYMCUUJE-UHFFFAOYSA-N
XLogP2.72
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
CID 91762907
N-(2-methoxyethyl)-2-methyl-6-piperidin-3-ylpyrimidin-4-amine
CID 175657002
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-piperidin-3-ylbenzamide
CID 72846881
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-6-[(3S)-piperidin-3-yl]pyrimidin-4-amine
CID 51907450
2-[2-[(3R)-piperidin-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 86323482
2-methyl-6-[(3S)-piperidin-3-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
CID 95222647
1-[2-[[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]amino]ethyl]piperidin-4-ol
CID 91762966
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 24703662
3-[(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)propanamide
CID 56722075
2-methyl-6-[(3R)-oxolan-3-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidin-4-amine
CID 126450304
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 53408753
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 119850140

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine (CID 56719274) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine is Cc1nc(NCCN2CCc3ccccc3C2)cc(C2CCCNC2)n1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine?
The InChIKey is XIRHIIOYMCUUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-16-24-20(18-7-4-9-22-14-18)13-21(25-16)23-10-12-26-11-8-17-5-2-3-6-19(17)15-26/h2-3,5-6,13,18,22H,4,7-12,14-15H2,1H3,(H,23,24,25).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine has a molecular weight of 351.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 56719274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).