N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide

C28H28N8O2 — CID 138592802

IUPACN-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide
SMILESCn1cnc2c(Nc3ccc(-c4cn[nH]c4)cc3)nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc21
InChIInChI=1S/C28H28N8O2/c1-36-17-29-25-27(33-22-11-9-18(10-12-22)20-14-30-31-15-20)34-26(35-28(25)36)19-5-4-8-23(13-19)38-16-24(37)32-21-6-2-3-7-21/h4-5,8-15,17,21H,2-3,6-7,16H2,1H3,(H,30,31)(H,32,37)(H,33,34,35)
InChIKeyXPXSHDGLWDXYOX-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.60
Rot. Bonds8

About N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide

N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide (PubChem CID 138592802) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide
PubChem CID138592802
Molecular FormulaC28H28N8O2
Molecular Weight508.59 g/mol
Exact Mass508.23
IUPAC NameN-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide
SMILESCn1cnc2c(Nc3ccc(-c4cn[nH]c4)cc3)nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc21
InChIInChI=1S/C28H28N8O2/c1-36-17-29-25-27(33-22-11-9-18(10-12-22)20-14-30-31-15-20)34-26(35-28(25)36)19-5-4-8-23(13-19)38-16-24(37)32-21-6-2-3-7-21/h4-5,8-15,17,21H,2-3,6-7,16H2,1H3,(H,30,31)(H,32,37)(H,33,34,35)
InChIKeyXPXSHDGLWDXYOX-UHFFFAOYSA-N
XLogP4.60
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 138592795
N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 159077163
N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 138592837
N-cyclopentyl-2-[3-[6-propan-2-yloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150547270
2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide
CID 146345847
N-propan-2-yl-2-[3-[1-[4-(1H-pyrazol-4-yl)anilino]imidazo[1,5-a]pyridin-3-yl]phenoxy]acetamide
CID 166983834
N-[(2R)-butan-2-yl]-2-[3-[6-methoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 142464785
N-cyclohexyl-2-[3-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]acetamide
CID 71179886
N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 142464805
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
CID 145220390
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
CID 145220329
N-propan-2-yl-2-[3-[6-(1H-pyrazol-4-yl)quinazolin-2-yl]phenoxy]acetamide
CID 66826298

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide?
The IUPAC name of N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide (CID 138592802) is N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide?
The canonical SMILES for N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide is Cn1cnc2c(Nc3ccc(-c4cn[nH]c4)cc3)nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc21.
What is the InChIKey of N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide?
The InChIKey is XPXSHDGLWDXYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O2/c1-36-17-29-25-27(33-22-11-9-18(10-12-22)20-14-30-31-15-20)34-26(35-28(25)36)19-5-4-8-23(13-19)38-16-24(37)32-21-6-2-3-7-21/h4-5,8-15,17,21H,2-3,6-7,16H2,1H3,(H,30,31)(H,32,37)(H,33,34,35).
What are the key properties of N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide?
N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide has a molecular weight of 508.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[3-[9-methyl-6-[4-(1H-pyrazol-4-yl)anilino]purin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 138592802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).