(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C25H24ClFN6O2S — CID 139451289

IUPAC(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2
InChIInChI=1S/C25H24ClFN6O2S/c1-36-24-29-19-14-31(20-4-2-3-15-5-6-18(27)22(26)21(15)20)10-8-17(19)23(30-24)32-11-12-33(25(34)35)16(13-32)7-9-28/h2-6,16H,7-8,10-14H2,1H3,(H,34,35)/t16-/m0/s1
InChIKeyLXJNTKLICPOSCN-INIZCTEOSA-N
MW527.03 g/mol
LogP4.79
Rot. Bonds4

About (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 139451289) has the molecular formula C25H24ClFN6O2S and a molecular weight of 527.03 g/mol. Its IUPAC name is (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID139451289
Molecular FormulaC25H24ClFN6O2S
Molecular Weight527.03 g/mol
Exact Mass526.14
IUPAC Name(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2
InChIInChI=1S/C25H24ClFN6O2S/c1-36-24-29-19-14-31(20-4-2-3-15-5-6-18(27)22(26)21(15)20)10-8-17(19)23(30-24)32-11-12-33(25(34)35)16(13-32)7-9-28/h2-6,16H,7-8,10-14H2,1H3,(H,34,35)/t16-/m0/s1
InChIKeyLXJNTKLICPOSCN-INIZCTEOSA-N
XLogP4.79
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 139451289) is (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2.
What is the InChIKey of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is LXJNTKLICPOSCN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24ClFN6O2S/c1-36-24-29-19-14-31(20-4-2-3-15-5-6-18(27)22(26)21(15)20)10-8-17(19)23(30-24)32-11-12-33(25(34)35)16(13-32)7-9-28/h2-6,16H,7-8,10-14H2,1H3,(H,34,35)/t16-/m0/s1.
What are the key properties of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 527.03 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 139451289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).