2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide

C24H28N6O — CID 59017466

IUPAC2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCC(Nc1ccccc1C(=O)Nc1ccc2c(c1)CNCC2(C)C)c1ccnc(N)n1
InChIInChI=1S/C24H28N6O/c1-15(20-10-11-27-23(25)30-20)28-21-7-5-4-6-18(21)22(31)29-17-8-9-19-16(12-17)13-26-14-24(19,2)3/h4-12,15,26,28H,13-14H2,1-3H3,(H,29,31)(H2,25,27,30)
InChIKeyIKDAWKWPRPYNJA-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.87
Rot. Bonds5

About 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide

2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 59017466) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID59017466
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCC(Nc1ccccc1C(=O)Nc1ccc2c(c1)CNCC2(C)C)c1ccnc(N)n1
InChIInChI=1S/C24H28N6O/c1-15(20-10-11-27-23(25)30-20)28-21-7-5-4-6-18(21)22(31)29-17-8-9-19-16(12-17)13-26-14-24(19,2)3/h4-12,15,26,28H,13-14H2,1-3H3,(H,29,31)(H2,25,27,30)
InChIKeyIKDAWKWPRPYNJA-UHFFFAOYSA-N
XLogP3.87
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide with MolForge

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Related Compounds

2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)benzamide
CID 10364610
N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498869
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 155709595
N-(2,3-dihydro-1H-isoindol-5-yl)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzamide
CID 167872697
2-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyridine-3-carboxamide
CID 63900928
2-hydrazinyl-N-(4-propan-2-ylphenyl)benzamide
CID 62235993
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
CID 67160606
2-hydroxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901524
N-naphthalen-2-yl-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 84574296
2-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyridine-3-carboxamide;hydrochloride
CID 75495881
N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide
CID 22249397
3-acetyl-N-(8,8-dimethyl-6,7-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 23508168

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide (CID 59017466) is 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide is CC(Nc1ccccc1C(=O)Nc1ccc2c(c1)CNCC2(C)C)c1ccnc(N)n1.
What is the InChIKey of 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is IKDAWKWPRPYNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-15(20-10-11-27-23(25)30-20)28-21-7-5-4-6-18(21)22(31)29-17-8-9-19-16(12-17)13-26-14-24(19,2)3/h4-12,15,26,28H,13-14H2,1-3H3,(H,29,31)(H2,25,27,30).
What are the key properties of 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide?
2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 416.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 59017466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).