2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile

C14H14ClFN6 — CID 155211120

IUPAC2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
SMILESCc1nc(N2CCNC(CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H14ClFN6/c1-8-20-12-10(6-19-13(15)11(12)16)14(21-8)22-5-4-18-9(7-22)2-3-17/h6,9,18H,2,4-5,7H2,1H3
InChIKeyCWYQYHSLTOCBSM-UHFFFAOYSA-N
MW320.76 g/mol
LogP1.82
Rot. Bonds2

About 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile

2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile (PubChem CID 155211120) has the molecular formula C14H14ClFN6 and a molecular weight of 320.76 g/mol. Its IUPAC name is 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
PubChem CID155211120
Molecular FormulaC14H14ClFN6
Molecular Weight320.76 g/mol
Exact Mass320.10
IUPAC Name2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
SMILESCc1nc(N2CCNC(CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H14ClFN6/c1-8-20-12-10(6-19-13(15)11(12)16)14(21-8)22-5-4-18-9(7-22)2-3-17/h6,9,18H,2,4-5,7H2,1H3
InChIKeyCWYQYHSLTOCBSM-UHFFFAOYSA-N
XLogP1.82
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile (CID 155211120) is 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile is Cc1nc(N2CCNC(CC#N)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The InChIKey is CWYQYHSLTOCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN6/c1-8-20-12-10(6-19-13(15)11(12)16)14(21-8)22-5-4-18-9(7-22)2-3-17/h6,9,18H,2,4-5,7H2,1H3.
What are the key properties of 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile has a molecular weight of 320.76 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155211120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).