N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C42H34N14O3 — CID 137245129

IUPACN-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3c[nH]nc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6ccnn6C)c45)c3OC)c12
InChIInChI=1S/C42H34N14O3/c1-4-59-32-11-10-24(23-8-6-5-7-9-23)17-29(32)49-39-33-36(52-54-41(33)45-21-43-39)28-19-47-51-35(28)27-16-26(25-13-15-58-20-25)18-30(38(27)57-3)50-40-34-37(31-12-14-48-56(31)2)53-55-42(34)46-22-44-40/h5-22H,4H2,1-3H3,(H,47,51)(H2,43,45,49,52,54)(H2,44,46,50,53,55)
InChIKeyBMEKDYCFYZKLPN-UHFFFAOYSA-N
MW782.83 g/mol
LogP8.30
Rot. Bonds12

About N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 137245129) has the molecular formula C42H34N14O3 and a molecular weight of 782.83 g/mol. Its IUPAC name is N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID137245129
Molecular FormulaC42H34N14O3
Molecular Weight782.83 g/mol
Exact Mass782.29
IUPAC NameN-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3c[nH]nc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6ccnn6C)c45)c3OC)c12
InChIInChI=1S/C42H34N14O3/c1-4-59-32-11-10-24(23-8-6-5-7-9-23)17-29(32)49-39-33-36(52-54-41(33)45-21-43-39)28-19-47-51-35(28)27-16-26(25-13-15-58-20-25)18-30(38(27)57-3)50-40-34-37(31-12-14-48-56(31)2)53-55-42(34)46-22-44-40/h5-22H,4H2,1-3H3,(H,47,51)(H2,43,45,49,52,54)(H2,44,46,50,53,55)
InChIKeyBMEKDYCFYZKLPN-UHFFFAOYSA-N
XLogP8.30
TPSA211.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.83
LogP ≤ 58.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 25190977
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225572
3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 46226080
(2S)-1-(1H-indol-3-yl)-3-(5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propan-2-amine
CID 46226417
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46190876
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine
CID 46226077
(S)-3-(2-amino-3-(1H-indol-3-yl)propoxy)-6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)picolinonitrile
CID 46226095
(S)-1-(6-(furan-3-yl)-2-methyl-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46226096
(S)-3-(2-amino-3-phenylpropoxy)-N-ethyl-6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-2-amine
CID 46226135
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 137040405
2-(2,6-diethylphenyl)-7-[6-(2-methoxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 172467677
6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
CID 70977625

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 137245129) is N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3c[nH]nc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6ccnn6C)c45)c3OC)c12.
What is the InChIKey of N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is BMEKDYCFYZKLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N14O3/c1-4-59-32-11-10-24(23-8-6-5-7-9-23)17-29(32)49-39-33-36(52-54-41(33)45-21-43-39)28-19-47-51-35(28)27-16-26(25-13-15-58-20-25)18-30(38(27)57-3)50-40-34-37(31-12-14-48-56(31)2)53-55-42(34)46-22-44-40/h5-22H,4H2,1-3H3,(H,47,51)(H2,43,45,49,52,54)(H2,44,46,50,53,55).
What are the key properties of N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 782.83 g/mol, XLogP of 8.30, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(2-ethoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137245129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).