2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol

C18H14Cl2N6O — CID 19610628

IUPAC2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)cc1Cl
InChIInChI=1S/C18H14Cl2N6O/c19-11-2-1-3-12(7-11)24-16-15-17(25-26-18(15)23-9-22-16)21-8-10-4-5-14(27)13(20)6-10/h1-7,9,27H,8H2,(H3,21,22,23,24,25,26)
InChIKeyRGMBCEKDAOYOFP-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.72
Rot. Bonds5

About 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol

2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol (PubChem CID 19610628) has the molecular formula C18H14Cl2N6O and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol
PubChem CID19610628
Molecular FormulaC18H14Cl2N6O
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Name2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)cc1Cl
InChIInChI=1S/C18H14Cl2N6O/c19-11-2-1-3-12(7-11)24-16-15-17(25-26-18(15)23-9-22-16)21-8-10-4-5-14(27)13(20)6-10/h1-7,9,27H,8H2,(H3,21,22,23,24,25,26)
InChIKeyRGMBCEKDAOYOFP-UHFFFAOYSA-N
XLogP4.72
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol with MolForge

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Related Compounds

3-({4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)phenol
CID 5327831
4-({4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)phenol
CID 5327829
4-N-(3-chlorophenyl)-3-N-[(3-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327837
4-N-(3-chlorophenyl)-3-N-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327838
3-(3-Hydroxy-phenyl)-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327840
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327841
4-{4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol
CID 135402835
3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
CID 134158401
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichloro-phenol
CID 135502271
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride
CID 135502270
4-[5-(3-Chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 59662485
2-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136040127

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol?
The IUPAC name of 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol (CID 19610628) is 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol is Oc1ccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)cc1Cl.
What is the InChIKey of 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol?
The InChIKey is RGMBCEKDAOYOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O/c19-11-2-1-3-12(7-11)24-16-15-17(25-26-18(15)23-9-22-16)21-8-10-4-5-14(27)13(20)6-10/h1-7,9,27H,8H2,(H3,21,22,23,24,25,26).
What are the key properties of 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol?
2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol has a molecular weight of 401.26 g/mol, XLogP of 4.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]phenol is sourced from PubChem (CID 19610628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).