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

C25H33N7O2S — CID 25071191

IUPACN-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C(C)(C)O)CC3)n2)cc1
InChIInChI=1S/C25H33N7O2S/c1-5-23(33)26-18-6-8-19(9-7-18)35-24-28-20(27-21-14-16(2)30-31-21)15-22(29-24)32-12-10-17(11-13-32)25(3,4)34/h6-9,14-15,17,34H,5,10-13H2,1-4H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyRELBDZSOATWRJB-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.74
Rot. Bonds8

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

N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25071191) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25071191
Molecular FormulaC25H33N7O2S
Molecular Weight495.65 g/mol
Exact Mass495.24
IUPAC NameN-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C(C)(C)O)CC3)n2)cc1
InChIInChI=1S/C25H33N7O2S/c1-5-23(33)26-18-6-8-19(9-7-18)35-24-28-20(27-21-14-16(2)30-31-21)15-22(29-24)32-12-10-17(11-13-32)25(3,4)34/h6-9,14-15,17,34H,5,10-13H2,1-4H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyRELBDZSOATWRJB-UHFFFAOYSA-N
XLogP4.74
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25071191) is N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-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-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-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(N3CCC(C(C)(C)O)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is RELBDZSOATWRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-5-23(33)26-18-6-8-19(9-7-18)35-24-28-20(27-21-14-16(2)30-31-21)15-22(29-24)32-12-10-17(11-13-32)25(3,4)34/h6-9,14-15,17,34H,5,10-13H2,1-4H3,(H,26,33)(H2,27,28,29,30,31).
What are the key properties of N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 495.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25071191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).