(2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

C14H11Cl2FN6O2 — CID 154984366

IUPAC(2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)O
InChIInChI=1S/C14H11Cl2FN6O2/c15-11-9(17)10-8(5-19-11)12(21-13(16)20-10)22-3-4-23(14(24)25)7(6-22)1-2-18/h5,7H,1,3-4,6H2,(H,24,25)/t7-/m0/s1
InChIKeyRPVQTFACADRJKI-ZETCQYMHSA-N
MW385.19 g/mol
LogP2.55
Rot. Bonds2

About (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 154984366) has the molecular formula C14H11Cl2FN6O2 and a molecular weight of 385.19 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
PubChem CID154984366
Molecular FormulaC14H11Cl2FN6O2
Molecular Weight385.19 g/mol
Exact Mass384.03
IUPAC Name(2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)O
InChIInChI=1S/C14H11Cl2FN6O2/c15-11-9(17)10-8(5-19-11)12(21-13(16)20-10)22-3-4-23(14(24)25)7(6-22)1-2-18/h5,7H,1,3-4,6H2,(H,24,25)/t7-/m0/s1
InChIKeyRPVQTFACADRJKI-ZETCQYMHSA-N
XLogP2.55
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 52.55
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 (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (CID 154984366) is (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is N#CC[C@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)O.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is RPVQTFACADRJKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H11Cl2FN6O2/c15-11-9(17)10-8(5-19-11)12(21-13(16)20-10)22-3-4-23(14(24)25)7(6-22)1-2-18/h5,7H,1,3-4,6H2,(H,24,25)/t7-/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 385.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 154984366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).