1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen

C30H49FN6O — CID 142464727

IUPAC1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen
SMILESC.C.C#CCCCCNc1ncc2cc(-c3cc(NC(=O)NCCCCCC)c(F)cc3C)c(C)nc2n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H35FN6O.2CH4.3H2/c1-5-7-9-11-13-30-27-32-18-21-16-23(20(4)33-26(21)35-27)22-17-25(24(29)15-19(22)3)34-28(36)31-14-12-10-8-6-2;;;;;/h1,15-18H,6-14H2,2-4H3,(H2,31,34,36)(H,30,32,33,35);2*1H4;3*1H
InChIKeyJQSJKPBFENFZCA-UHFFFAOYSA-N
MW528.76 g/mol
LogP8.38
Rot. Bonds12

About 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen

1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen (PubChem CID 142464727) has the molecular formula C30H49FN6O and a molecular weight of 528.76 g/mol. Its IUPAC name is 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen.

Molecular Properties

Compound Name1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen
PubChem CID142464727
Molecular FormulaC30H49FN6O
Molecular Weight528.76 g/mol
Exact Mass528.40
IUPAC Name1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen
SMILESC.C.C#CCCCCNc1ncc2cc(-c3cc(NC(=O)NCCCCCC)c(F)cc3C)c(C)nc2n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H35FN6O.2CH4.3H2/c1-5-7-9-11-13-30-27-32-18-21-16-23(20(4)33-26(21)35-27)22-17-25(24(29)15-19(22)3)34-28(36)31-14-12-10-8-6-2;;;;;/h1,15-18H,6-14H2,2-4H3,(H2,31,34,36)(H,30,32,33,35);2*1H4;3*1H
InChIKeyJQSJKPBFENFZCA-UHFFFAOYSA-N
XLogP8.38
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.76
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen?
The IUPAC name of 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen (CID 142464727) is 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen.
What is the SMILES notation for 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen?
The canonical SMILES for 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen is C.C.C#CCCCCNc1ncc2cc(-c3cc(NC(=O)NCCCCCC)c(F)cc3C)c(C)nc2n1.[H][H].[H][H].[H][H].
What is the InChIKey of 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen?
The InChIKey is JQSJKPBFENFZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O.2CH4.3H2/c1-5-7-9-11-13-30-27-32-18-21-16-23(20(4)33-26(21)35-27)22-17-25(24(29)15-19(22)3)34-28(36)31-14-12-10-8-6-2;;;;;/h1,15-18H,6-14H2,2-4H3,(H2,31,34,36)(H,30,32,33,35);2*1H4;3*1H.
What are the key properties of 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen?
1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen has a molecular weight of 528.76 g/mol, XLogP of 8.38, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen is sourced from PubChem (CID 142464727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).