1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea

C24H30FN7O — CID 166635539

IUPAC1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea
SMILESCNc1cc(-c2cccnc2Nc2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)ncn1
InChIInChI=1S/C24H30FN7O/c1-15-11-17(25)20(32-23(33)28-10-8-24(2,3)4)12-18(15)31-22-16(7-6-9-27-22)19-13-21(26-5)30-14-29-19/h6-7,9,11-14H,8,10H2,1-5H3,(H,27,31)(H,26,29,30)(H2,28,32,33)
InChIKeyKRSWPNWVMMWLCI-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.33
Rot. Bonds7

About 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea

1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea (PubChem CID 166635539) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea
PubChem CID166635539
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea
SMILESCNc1cc(-c2cccnc2Nc2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)ncn1
InChIInChI=1S/C24H30FN7O/c1-15-11-17(25)20(32-23(33)28-10-8-24(2,3)4)12-18(15)31-22-16(7-6-9-27-22)19-13-21(26-5)30-14-29-19/h6-7,9,11-14H,8,10H2,1-5H3,(H,27,31)(H,26,29,30)(H2,28,32,33)
InChIKeyKRSWPNWVMMWLCI-UHFFFAOYSA-N
XLogP5.33
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.33
H-Bond Donors ≤ 54
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-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea (CID 166635539) is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea is CNc1cc(-c2cccnc2Nc2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)ncn1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea?
The InChIKey is KRSWPNWVMMWLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-15-11-17(25)20(32-23(33)28-10-8-24(2,3)4)12-18(15)31-22-16(7-6-9-27-22)19-13-21(26-5)30-14-29-19/h6-7,9,11-14H,8,10H2,1-5H3,(H,27,31)(H,26,29,30)(H2,28,32,33).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea?
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea has a molecular weight of 451.55 g/mol, XLogP of 5.33, 7 rotatable bonds, 4 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-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]urea is sourced from PubChem (CID 166635539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).