(14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one

C30H28F2N10O2 — CID 169121255

IUPAC(14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one
SMILESCN1CCCNc2c(N)cccc2-c2ccnc(n2)O[C@H]2C[C@@H](C1=O)N(c1ncnc3c1cnn3-c1ccc(F)cc1F)C2
InChIInChI=1S/C30H28F2N10O2/c1-40-11-3-9-34-26-19(4-2-5-22(26)33)23-8-10-35-30(39-23)44-18-13-25(29(40)43)41(15-18)27-20-14-38-42(28(20)37-16-36-27)24-7-6-17(31)12-21(24)32/h2,4-8,10,12,14,16,18,25,34H,3,9,11,13,15,33H2,1H3/t18-,25-/m0/s1
InChIKeyJHESZUYURSFQJB-BVZFJXPGSA-N
MW598.62 g/mol
LogP3.43
Rot. Bonds2

About (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one

(14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one (PubChem CID 169121255) has the molecular formula C30H28F2N10O2 and a molecular weight of 598.62 g/mol. Its IUPAC name is (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one.

Molecular Properties

Compound Name(14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one
PubChem CID169121255
Molecular FormulaC30H28F2N10O2
Molecular Weight598.62 g/mol
Exact Mass598.24
IUPAC Name(14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one
SMILESCN1CCCNc2c(N)cccc2-c2ccnc(n2)O[C@H]2C[C@@H](C1=O)N(c1ncnc3c1cnn3-c1ccc(F)cc1F)C2
InChIInChI=1S/C30H28F2N10O2/c1-40-11-3-9-34-26-19(4-2-5-22(26)33)23-8-10-35-30(39-23)44-18-13-25(29(40)43)41(15-18)27-20-14-38-42(28(20)37-16-36-27)24-7-6-17(31)12-21(24)32/h2,4-8,10,12,14,16,18,25,34H,3,9,11,13,15,33H2,1H3/t18-,25-/m0/s1
InChIKeyJHESZUYURSFQJB-BVZFJXPGSA-N
XLogP3.43
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one?
The IUPAC name of (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one (CID 169121255) is (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one.
What is the SMILES notation for (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one?
The canonical SMILES for (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one is CN1CCCNc2c(N)cccc2-c2ccnc(n2)O[C@H]2C[C@@H](C1=O)N(c1ncnc3c1cnn3-c1ccc(F)cc1F)C2.
What is the InChIKey of (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one?
The InChIKey is JHESZUYURSFQJB-BVZFJXPGSA-N. The full InChI is InChI=1S/C30H28F2N10O2/c1-40-11-3-9-34-26-19(4-2-5-22(26)33)23-8-10-35-30(39-23)44-18-13-25(29(40)43)41(15-18)27-20-14-38-42(28(20)37-16-36-27)24-7-6-17(31)12-21(24)32/h2,4-8,10,12,14,16,18,25,34H,3,9,11,13,15,33H2,1H3/t18-,25-/m0/s1.
What are the key properties of (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one?
(14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one has a molecular weight of 598.62 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17S)-6-amino-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-18-oxa-8,12,15,20,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaen-13-one is sourced from PubChem (CID 169121255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).