N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C25H33FN8OS — CID 25106543

IUPACN-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)CF)CC3)n2)cc1
InChIInChI=1S/C25H33FN8OS/c1-5-23(35)27-18-6-8-19(9-7-18)36-24-29-20(28-21-14-17(2)31-32-21)15-22(30-24)33-10-12-34(13-11-33)25(3,4)16-26/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)
InChIKeyUIGWASLBALMCRO-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.62
Rot. Bonds9

About N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25106543) has the molecular formula C25H33FN8OS and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25106543
Molecular FormulaC25H33FN8OS
Molecular Weight512.66 g/mol
Exact Mass512.25
IUPAC NameN-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)CF)CC3)n2)cc1
InChIInChI=1S/C25H33FN8OS/c1-5-23(35)27-18-6-8-19(9-7-18)36-24-29-20(28-21-14-17(2)31-32-21)15-22(30-24)33-10-12-34(13-11-33)25(3,4)16-26/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)
InChIKeyUIGWASLBALMCRO-UHFFFAOYSA-N
XLogP4.62
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25106543) is N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)CF)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is UIGWASLBALMCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN8OS/c1-5-23(35)27-18-6-8-19(9-7-18)36-24-29-20(28-21-14-17(2)31-32-21)15-22(30-24)33-10-12-34(13-11-33)25(3,4)16-26/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32).
What are the key properties of N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 512.66 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25106543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).