N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride

C23H22ClFN4 — CID 18921738

IUPACN-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride
SMILESCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2)[nH]c2cccc1-2.Cl
InChIInChI=1S/C23H21FN4.ClH/c1-15-19-6-3-2-5-16(19)13-14-28(15)22-20-7-4-8-21(20)26-23(27-22)25-18-11-9-17(24)10-12-18;/h2-12,15H,13-14H2,1H3,(H2,25,26,27);1H
InChIKeyWKUDUYIZKMTUIV-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.94
Rot. Bonds3

About N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride

N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride (PubChem CID 18921738) has the molecular formula C23H22ClFN4 and a molecular weight of 408.91 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride
PubChem CID18921738
Molecular FormulaC23H22ClFN4
Molecular Weight408.91 g/mol
Exact Mass408.15
IUPAC NameN-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride
SMILESCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2)[nH]c2cccc1-2.Cl
InChIInChI=1S/C23H21FN4.ClH/c1-15-19-6-3-2-5-16(19)13-14-28(15)22-20-7-4-8-21(20)26-23(27-22)25-18-11-9-17(24)10-12-18;/h2-12,15H,13-14H2,1H3,(H2,25,26,27);1H
InChIKeyWKUDUYIZKMTUIV-UHFFFAOYSA-N
XLogP5.94
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride (CID 18921738) is N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride is CC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2)[nH]c2cccc1-2.Cl.
What is the InChIKey of N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride?
The InChIKey is WKUDUYIZKMTUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4.ClH/c1-15-19-6-3-2-5-16(19)13-14-28(15)22-20-7-4-8-21(20)26-23(27-22)25-18-11-9-17(24)10-12-18;/h2-12,15H,13-14H2,1H3,(H2,25,26,27);1H.
What are the key properties of N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride?
N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride has a molecular weight of 408.91 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 18921738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).