[(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol

C24H26ClN7O3 — CID 11620216

IUPAC[(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol
SMILESOC[C@H]1CCCN1CCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C24H26ClN7O3/c25-19-12-16(6-7-20(19)35-14-17-4-1-2-8-26-17)29-22-21-23(28-15-27-22)30-31-24(21)34-11-10-32-9-3-5-18(32)13-33/h1-2,4,6-8,12,15,18,33H,3,5,9-11,13-14H2,(H2,27,28,29,30,31)/t18-/m1/s1
InChIKeyONJIRRJHESFFEG-GOSISDBHSA-N
MW495.97 g/mol
LogP3.56
Rot. Bonds10

About [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol

[(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol (PubChem CID 11620216) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol
PubChem CID11620216
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name[(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol
SMILESOC[C@H]1CCCN1CCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C24H26ClN7O3/c25-19-12-16(6-7-20(19)35-14-17-4-1-2-8-26-17)29-22-21-23(28-15-27-22)30-31-24(21)34-11-10-32-9-3-5-18(32)13-33/h1-2,4,6-8,12,15,18,33H,3,5,9-11,13-14H2,(H2,27,28,29,30,31)/t18-/m1/s1
InChIKeyONJIRRJHESFFEG-GOSISDBHSA-N
XLogP3.56
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperazin-1-yl]ethanone
CID 11685247
3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 11525759
1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11569903
(2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal
CID 87879316
N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide
CID 11168785
5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170746996
1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69028030
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 69026757
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
CID 11496823
1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 11606370
1-[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69024251
1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 73048998

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol (CID 11620216) is [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol is OC[C@H]1CCCN1CCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.
What is the InChIKey of [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is ONJIRRJHESFFEG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c25-19-12-16(6-7-20(19)35-14-17-4-1-2-8-26-17)29-22-21-23(28-15-27-22)30-31-24(21)34-11-10-32-9-3-5-18(32)13-33/h1-2,4,6-8,12,15,18,33H,3,5,9-11,13-14H2,(H2,27,28,29,30,31)/t18-/m1/s1.
What are the key properties of [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol?
[(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 495.97 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 11620216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).