N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide

C25H23FN8O — CID 130423611

IUPACN-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C(C)(C)C#N)nc4)c(F)c3)cn2)cn1
InChIInChI=1S/C25H23FN8O/c1-25(2,15-27)22-7-6-19(12-28-22)32-23(35)9-17-5-4-16(8-21(17)26)18-10-29-24(30-11-18)33-20-13-31-34(3)14-20/h4-8,10-14H,9H2,1-3H3,(H,32,35)(H,29,30,33)
InChIKeyWDJKDXSGZCMECR-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.14
Rot. Bonds7

About N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide

N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 130423611) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
PubChem CID130423611
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC NameN-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C(C)(C)C#N)nc4)c(F)c3)cn2)cn1
InChIInChI=1S/C25H23FN8O/c1-25(2,15-27)22-7-6-19(12-28-22)32-23(35)9-17-5-4-16(8-21(17)26)18-10-29-24(30-11-18)33-20-13-31-34(3)14-20/h4-8,10-14H,9H2,1-3H3,(H,32,35)(H,29,30,33)
InChIKeyWDJKDXSGZCMECR-UHFFFAOYSA-N
XLogP4.14
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (CID 130423611) is N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is Cn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C(C)(C)C#N)nc4)c(F)c3)cn2)cn1.
What is the InChIKey of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is WDJKDXSGZCMECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-25(2,15-27)22-7-6-19(12-28-22)32-23(35)9-17-5-4-16(8-21(17)26)18-10-29-24(30-11-18)33-20-13-31-34(3)14-20/h4-8,10-14H,9H2,1-3H3,(H,32,35)(H,29,30,33).
What are the key properties of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 470.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 130423611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).