4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide

C27H26ClFN6O2 — CID 68917764

IUPAC4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(c3nc(CCl)nc4ccc(-c5ccc(F)cc5)nc34)CC2)cc1
InChIInChI=1S/C27H26ClFN6O2/c1-37-21-8-2-18(3-9-21)17-30-27(36)35-14-12-34(13-15-35)26-25-23(31-24(16-28)33-26)11-10-22(32-25)19-4-6-20(29)7-5-19/h2-11H,12-17H2,1H3,(H,30,36)
InChIKeyFHBZNJNBLZWSLJ-UHFFFAOYSA-N
MW521.00 g/mol
LogP4.61
Rot. Bonds6

About 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide

4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 68917764) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID68917764
Molecular FormulaC27H26ClFN6O2
Molecular Weight521.00 g/mol
Exact Mass520.18
IUPAC Name4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(c3nc(CCl)nc4ccc(-c5ccc(F)cc5)nc34)CC2)cc1
InChIInChI=1S/C27H26ClFN6O2/c1-37-21-8-2-18(3-9-21)17-30-27(36)35-14-12-34(13-15-35)26-25-23(31-24(16-28)33-26)11-10-22(32-25)19-4-6-20(29)7-5-19/h2-11H,12-17H2,1H3,(H,30,36)
InChIKeyFHBZNJNBLZWSLJ-UHFFFAOYSA-N
XLogP4.61
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide (CID 68917764) is 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide is COc1ccc(CNC(=O)N2CCN(c3nc(CCl)nc4ccc(-c5ccc(F)cc5)nc34)CC2)cc1.
What is the InChIKey of 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is FHBZNJNBLZWSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-37-21-8-2-18(3-9-21)17-30-27(36)35-14-12-34(13-15-35)26-25-23(31-24(16-28)33-26)11-10-22(32-25)19-4-6-20(29)7-5-19/h2-11H,12-17H2,1H3,(H,30,36).
What are the key properties of 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide?
4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 521.00 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 68917764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).