(8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene

C32H27F2N13 — CID 176681049

IUPAC(8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene
SMILESCc1nc2cccc3c2n1CCCn1nnc(n1)C1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1
InChIInChI=1S/C32H27F2N13/c1-18-38-25-7-2-5-21-24-6-3-8-28(40-24)39-20-14-27(30-41-43-46(42-30)12-4-11-44(18)29(21)25)45(16-20)31-22-15-37-47(32(22)36-17-35-31)26-10-9-19(33)13-23(26)34/h2-3,5-10,13,15,17,20,27H,4,11-12,14,16H2,1H3,(H,39,40)/t20-,27?/m0/s1
InChIKeyOSZDIHSBPLXMBB-SVQMELKDSA-N
MW631.66 g/mol
LogP4.64
Rot. Bonds2

About (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene

(8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene (PubChem CID 176681049) has the molecular formula C32H27F2N13 and a molecular weight of 631.66 g/mol. Its IUPAC name is (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene.

Molecular Properties

Compound Name(8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene
PubChem CID176681049
Molecular FormulaC32H27F2N13
Molecular Weight631.66 g/mol
Exact Mass631.25
IUPAC Name(8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene
SMILESCc1nc2cccc3c2n1CCCn1nnc(n1)C1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1
InChIInChI=1S/C32H27F2N13/c1-18-38-25-7-2-5-21-24-6-3-8-28(40-24)39-20-14-27(30-41-43-46(42-30)12-4-11-44(18)29(21)25)45(16-20)31-22-15-37-47(32(22)36-17-35-31)26-10-9-19(33)13-23(26)34/h2-3,5-10,13,15,17,20,27H,4,11-12,14,16H2,1H3,(H,39,40)/t20-,27?/m0/s1
InChIKeyOSZDIHSBPLXMBB-SVQMELKDSA-N
XLogP4.64
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene?
The IUPAC name of (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene (CID 176681049) is (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene.
What is the SMILES notation for (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene?
The canonical SMILES for (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene is Cc1nc2cccc3c2n1CCCn1nnc(n1)C1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1.
What is the InChIKey of (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene?
The InChIKey is OSZDIHSBPLXMBB-SVQMELKDSA-N. The full InChI is InChI=1S/C32H27F2N13/c1-18-38-25-7-2-5-21-24-6-3-8-28(40-24)39-20-14-27(30-41-43-46(42-30)12-4-11-44(18)29(21)25)45(16-20)31-22-15-37-47(32(22)36-17-35-31)26-10-9-19(33)13-23(26)34/h2-3,5-10,13,15,17,20,27H,4,11-12,14,16H2,1H3,(H,39,40)/t20-,27?/m0/s1.
What are the key properties of (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene?
(8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene has a molecular weight of 631.66 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-20-methyl-7,10,13,14,15,19,21,27,29-nonazahexacyclo[17.6.1.12,6.18,11.112,15.022,26]nonacosa-1(26),2(29),3,5,12(27),13,20,22,24-nonaene is sourced from PubChem (CID 176681049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).