5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C17H16BrN7 — CID 175357106

IUPAC5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1ncccn1
InChIInChI=1S/C17H16BrN7/c18-14-10-22-17(25-15(14)24-16-20-5-1-6-21-16)23-13-3-2-11-4-7-19-9-12(11)8-13/h1-3,5-6,8,10,19H,4,7,9H2,(H2,20,21,22,23,24,25)
InChIKeyYVIQPLBFKAFRHG-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.16
Rot. Bonds4

About 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 175357106) has the molecular formula C17H16BrN7 and a molecular weight of 398.27 g/mol. Its IUPAC name is 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID175357106
Molecular FormulaC17H16BrN7
Molecular Weight398.27 g/mol
Exact Mass397.07
IUPAC Name5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1ncccn1
InChIInChI=1S/C17H16BrN7/c18-14-10-22-17(25-15(14)24-16-20-5-1-6-21-16)23-13-3-2-11-4-7-19-9-12(11)8-13/h1-3,5-6,8,10,19H,4,7,9H2,(H2,20,21,22,23,24,25)
InChIKeyYVIQPLBFKAFRHG-UHFFFAOYSA-N
XLogP3.16
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 70864138
5-methyl-4-N-[6-(1-propylcyclopropyl)-2-pyridinyl]-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 155709323
N-pyrimidin-2-yl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-amine
CID 140551743
N-propan-2-yl-4-[(2-propan-2-yl-4-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557319
1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 135377099
4-N-cyclopropyl-2-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4,5-triamine
CID 156831460
N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557240
4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557438
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 155709498
2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751224
4-[(2-tert-butylfuran-3-yl)amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557886
3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 142470051

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 175357106) is 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1ncccn1.
What is the InChIKey of 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is YVIQPLBFKAFRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN7/c18-14-10-22-17(25-15(14)24-16-20-5-1-6-21-16)23-13-3-2-11-4-7-19-9-12(11)8-13/h1-3,5-6,8,10,19H,4,7,9H2,(H2,20,21,22,23,24,25).
What are the key properties of 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 398.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175357106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).