N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide

C22H26N6O2S — CID 23545851

IUPACN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCOC(C)(C)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)n1
InChIInChI=1S/C22H26N6O2S/c1-13(29)23-15-7-9-16(10-8-15)31-21-24-18(22(2,3)30-4)12-19(26-21)25-20-11-17(27-28-20)14-5-6-14/h7-12,14H,5-6H2,1-4H3,(H,23,29)(H2,24,25,26,27,28)
InChIKeyVABFQBJHGRFKMG-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.81
Rot. Bonds8

About N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 23545851) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID23545851
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCOC(C)(C)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)n1
InChIInChI=1S/C22H26N6O2S/c1-13(29)23-15-7-9-16(10-8-15)31-21-24-18(22(2,3)30-4)12-19(26-21)25-20-11-17(27-28-20)14-5-6-14/h7-12,14H,5-6H2,1-4H3,(H,23,29)(H2,24,25,26,27,28)
InChIKeyVABFQBJHGRFKMG-UHFFFAOYSA-N
XLogP4.81
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 23545849
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10481248
N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 135752524
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine
CID 143459413
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
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CID 18765144
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CID 118888864
N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]phenyl]acetamide
CID 59298957
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide
CID 10200408
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10411569
N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635366
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 23545851) is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide is COC(C)(C)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)n1.
What is the InChIKey of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is VABFQBJHGRFKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-13(29)23-15-7-9-16(10-8-15)31-21-24-18(22(2,3)30-4)12-19(26-21)25-20-11-17(27-28-20)14-5-6-14/h7-12,14H,5-6H2,1-4H3,(H,23,29)(H2,24,25,26,27,28).
What are the key properties of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 438.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 23545851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).