3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C42H32N12O4S — CID 137245151

IUPAC3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2ccccc2)cc1Nc1nc(N)nc2[nH]nc(-c3occc3-c3cc(-c4csc(C)n4)cc(Nc4ncnc5[nH]nc(-c6ccco6)c45)c3OC)c12
InChIInChI=1S/C42H32N12O4S/c1-21-46-29(19-59-21)24-16-26(36(56-3)28(18-24)48-38-32-34(31-10-7-14-57-31)51-53-39(32)45-20-44-38)25-13-15-58-37(25)35-33-40(49-42(43)50-41(33)54-52-35)47-27-17-23(11-12-30(27)55-2)22-8-5-4-6-9-22/h4-20H,1-3H3,(H2,44,45,48,51,53)(H4,43,47,49,50,52,54)
InChIKeyFHQSFJDUSHIYMN-UHFFFAOYSA-N
MW800.87 g/mol
LogP9.39
Rot. Bonds11

About 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 137245151) has the molecular formula C42H32N12O4S and a molecular weight of 800.87 g/mol. Its IUPAC name is 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID137245151
Molecular FormulaC42H32N12O4S
Molecular Weight800.87 g/mol
Exact Mass800.24
IUPAC Name3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2ccccc2)cc1Nc1nc(N)nc2[nH]nc(-c3occc3-c3cc(-c4csc(C)n4)cc(Nc4ncnc5[nH]nc(-c6ccco6)c45)c3OC)c12
InChIInChI=1S/C42H32N12O4S/c1-21-46-29(19-59-21)24-16-26(36(56-3)28(18-24)48-38-32-34(31-10-7-14-57-31)51-53-39(32)45-20-44-38)25-13-15-58-37(25)35-33-40(49-42(43)50-41(33)54-52-35)47-27-17-23(11-12-30(27)55-2)22-8-5-4-6-9-22/h4-20H,1-3H3,(H2,44,45,48,51,53)(H4,43,47,49,50,52,54)
InChIKeyFHQSFJDUSHIYMN-UHFFFAOYSA-N
XLogP9.39
TPSA216.63 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 59.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 137245151) is 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is COc1ccc(-c2ccccc2)cc1Nc1nc(N)nc2[nH]nc(-c3occc3-c3cc(-c4csc(C)n4)cc(Nc4ncnc5[nH]nc(-c6ccco6)c45)c3OC)c12.
What is the InChIKey of 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is FHQSFJDUSHIYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N12O4S/c1-21-46-29(19-59-21)24-16-26(36(56-3)28(18-24)48-38-32-34(31-10-7-14-57-31)51-53-39(32)45-20-44-38)25-13-15-58-37(25)35-33-40(49-42(43)50-41(33)54-52-35)47-27-17-23(11-12-30(27)55-2)22-8-5-4-6-9-22/h4-20H,1-3H3,(H2,44,45,48,51,53)(H4,43,47,49,50,52,54).
What are the key properties of 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 800.87 g/mol, XLogP of 9.39, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[3-(furan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]furan-2-yl]-4-N-(2-methoxy-5-phenylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 137245151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).