6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H25FN8S — CID 146519308

IUPAC6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCSN1CCN(c2cc(F)nc(N3CCc4nc(-c5ncccn5)ncc4C3C)c2)CC1
InChIInChI=1S/C22H25FN8S/c1-15-17-14-26-22(21-24-5-3-6-25-21)27-18(17)4-7-31(15)20-13-16(12-19(23)28-20)29-8-10-30(32-2)11-9-29/h3,5-6,12-15H,4,7-11H2,1-2H3
InChIKeyIETILRNBCOBLHU-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.99
Rot. Bonds4

About 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 146519308) has the molecular formula C22H25FN8S and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID146519308
Molecular FormulaC22H25FN8S
Molecular Weight452.56 g/mol
Exact Mass452.19
IUPAC Name6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCSN1CCN(c2cc(F)nc(N3CCc4nc(-c5ncccn5)ncc4C3C)c2)CC1
InChIInChI=1S/C22H25FN8S/c1-15-17-14-26-22(21-24-5-3-6-25-21)27-18(17)4-7-31(15)20-13-16(12-19(23)28-20)29-8-10-30(32-2)11-9-29/h3,5-6,12-15H,4,7-11H2,1-2H3
InChIKeyIETILRNBCOBLHU-UHFFFAOYSA-N
XLogP2.99
TPSA74.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

[1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]azetidin-3-yl]methanol
CID 139367488
6-(2,6-difluoro-4-pyridinyl)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 139381324
6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 139381339
4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-pyridinyl]morpholine
CID 139368515
1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 139367543
(5S)-6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 122681023
2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,2-thiazolidine 1,1-dioxide
CID 139367430
6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 139367435
2-ethyl-4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]morpholine;2-ethyl-4-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]morpholine
CID 159808794
4-[2-fluoro-6-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]morpholine;4-[4-fluoro-6-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]morpholine
CID 158775920
4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one
CID 139367507
1-[4-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 139367423

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 146519308) is 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CSN1CCN(c2cc(F)nc(N3CCc4nc(-c5ncccn5)ncc4C3C)c2)CC1.
What is the InChIKey of 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is IETILRNBCOBLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8S/c1-15-17-14-26-22(21-24-5-3-6-25-21)27-18(17)4-7-31(15)20-13-16(12-19(23)28-20)29-8-10-30(32-2)11-9-29/h3,5-6,12-15H,4,7-11H2,1-2H3.
What are the key properties of 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 452.56 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-4-(4-methylsulfanylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 146519308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).