N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine

C24H22ClFN6 — CID 46223250

IUPACN-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine
SMILESFc1ccc(N2CCN(c3nccc4nc(NCc5ccccc5Cl)ncc34)CC2)cc1
InChIInChI=1S/C24H22ClFN6/c25-21-4-2-1-3-17(21)15-28-24-29-16-20-22(30-24)9-10-27-23(20)32-13-11-31(12-14-32)19-7-5-18(26)6-8-19/h1-10,16H,11-15H2,(H,28,29,30)
InChIKeyDRDMYDNKJOFQIQ-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.76
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine

N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 46223250) has the molecular formula C24H22ClFN6 and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine
PubChem CID46223250
Molecular FormulaC24H22ClFN6
Molecular Weight448.93 g/mol
Exact Mass448.16
IUPAC NameN-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine
SMILESFc1ccc(N2CCN(c3nccc4nc(NCc5ccccc5Cl)ncc34)CC2)cc1
InChIInChI=1S/C24H22ClFN6/c25-21-4-2-1-3-17(21)15-28-24-29-16-20-22(30-24)9-10-27-23(20)32-13-11-31(12-14-32)19-7-5-18(26)6-8-19/h1-10,16H,11-15H2,(H,28,29,30)
InChIKeyDRDMYDNKJOFQIQ-UHFFFAOYSA-N
XLogP4.76
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine (CID 46223250) is N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine is Fc1ccc(N2CCN(c3nccc4nc(NCc5ccccc5Cl)ncc34)CC2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is DRDMYDNKJOFQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6/c25-21-4-2-1-3-17(21)15-28-24-29-16-20-22(30-24)9-10-27-23(20)32-13-11-31(12-14-32)19-7-5-18(26)6-8-19/h1-10,16H,11-15H2,(H,28,29,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine?
N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 448.93 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46223250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).