1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

C23H29FN6O2 — CID 162644652

IUPAC1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1
InChIInChI=1S/C23H29FN6O2/c1-13-9-17(24)18(28-22(32)26-8-7-23(2,3)4)11-15(13)16-10-14-12-27-21(25-5)29-19(14)30(6)20(16)31/h9-12H,7-8H2,1-6H3,(H,25,27,29)(H2,26,28,32)
InChIKeyNPJFYBJXZUVECB-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.04
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 162644652) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
PubChem CID162644652
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1
InChIInChI=1S/C23H29FN6O2/c1-13-9-17(24)18(28-22(32)26-8-7-23(2,3)4)11-15(13)16-10-14-12-27-21(25-5)29-19(14)30(6)20(16)31/h9-12H,7-8H2,1-6H3,(H,25,27,29)(H2,26,28,32)
InChIKeyNPJFYBJXZUVECB-UHFFFAOYSA-N
XLogP4.04
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 162644652) is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is NPJFYBJXZUVECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-13-9-17(24)18(28-22(32)26-8-7-23(2,3)4)11-15(13)16-10-14-12-27-21(25-5)29-19(14)30(6)20(16)31/h9-12H,7-8H2,1-6H3,(H,25,27,29)(H2,26,28,32).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 440.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 162644652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).