8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

C31H36FN7O3S — CID 158195192

IUPAC8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CC)c2=O)nc1)C1CCOCC1
InChIInChI=1S/C31H36FN7O3S/c1-4-39-29-21(15-25(30(39)40)27-7-6-24(18-34-27)43(3,41)23-9-13-42-14-10-23)17-35-31(37-29)36-22-5-8-28(26(32)16-22)38-12-11-33-20(2)19-38/h5-8,15-18,20,23,33H,3-4,9-14,19H2,1-2H3,(H,35,36,37)
InChIKeyKBBLDJIQFDATDH-UHFFFAOYSA-N
MW605.74 g/mol
LogP3.81
Rot. Bonds7

About 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158195192) has the molecular formula C31H36FN7O3S and a molecular weight of 605.74 g/mol. Its IUPAC name is 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158195192
Molecular FormulaC31H36FN7O3S
Molecular Weight605.74 g/mol
Exact Mass605.26
IUPAC Name8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CC)c2=O)nc1)C1CCOCC1
InChIInChI=1S/C31H36FN7O3S/c1-4-39-29-21(15-25(30(39)40)27-7-6-24(18-34-27)43(3,41)23-9-13-42-14-10-23)17-35-31(37-29)36-22-5-8-28(26(32)16-22)38-12-11-33-20(2)19-38/h5-8,15-18,20,23,33H,3-4,9-14,19H2,1-2H3,(H,35,36,37)
InChIKeyKBBLDJIQFDATDH-UHFFFAOYSA-N
XLogP3.81
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (CID 158195192) is 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CC)c2=O)nc1)C1CCOCC1.
What is the InChIKey of 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KBBLDJIQFDATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3S/c1-4-39-29-21(15-25(30(39)40)27-7-6-24(18-34-27)43(3,41)23-9-13-42-14-10-23)17-35-31(37-29)36-22-5-8-28(26(32)16-22)38-12-11-33-20(2)19-38/h5-8,15-18,20,23,33H,3-4,9-14,19H2,1-2H3,(H,35,36,37).
What are the key properties of 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 605.74 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158195192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).