4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide

C23H23F3N6O4 — CID 25016486

IUPAC4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C23H23F3N6O4/c1-12-3-4-13(19(33)30-31-21(35)23(24,25)26)9-16(12)17-10-14-11-27-22(28-15-5-7-36-8-6-15)29-18(14)32(2)20(17)34/h3-4,9-11,15H,5-8H2,1-2H3,(H,30,33)(H,31,35)(H,27,28,29)
InChIKeyUEIOVRCDMLEZKK-UHFFFAOYSA-N
MW504.47 g/mol
LogP2.22
Rot. Bonds4

About 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide

4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide (PubChem CID 25016486) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide.

Molecular Properties

Compound Name4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide
PubChem CID25016486
Molecular FormulaC23H23F3N6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC Name4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C23H23F3N6O4/c1-12-3-4-13(19(33)30-31-21(35)23(24,25)26)9-16(12)17-10-14-11-27-22(28-15-5-7-36-8-6-15)29-18(14)32(2)20(17)34/h3-4,9-11,15H,5-8H2,1-2H3,(H,30,33)(H,31,35)(H,27,28,29)
InChIKeyUEIOVRCDMLEZKK-UHFFFAOYSA-N
XLogP2.22
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide?
The IUPAC name of 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide (CID 25016486) is 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide.
What is the SMILES notation for 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide?
The canonical SMILES for 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide is Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O.
What is the InChIKey of 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide?
The InChIKey is UEIOVRCDMLEZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-12-3-4-13(19(33)30-31-21(35)23(24,25)26)9-16(12)17-10-14-11-27-22(28-15-5-7-36-8-6-15)29-18(14)32(2)20(17)34/h3-4,9-11,15H,5-8H2,1-2H3,(H,30,33)(H,31,35)(H,27,28,29).
What are the key properties of 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide?
4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide has a molecular weight of 504.47 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide is sourced from PubChem (CID 25016486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).