(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene

C31H25F2N13 — CID 176681011

IUPAC(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene
SMILESCc1nc2cccc3c2n1CCn1nnc(n1)[C@@H]1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1
InChIInChI=1S/C31H25F2N13/c1-17-37-24-6-2-4-20-23-5-3-7-27(39-23)38-19-13-26(29-40-42-45(41-29)11-10-43(17)28(20)24)44(15-19)30-21-14-36-46(31(21)35-16-34-30)25-9-8-18(32)12-22(25)33/h2-9,12,14,16,19,26H,10-11,13,15H2,1H3,(H,38,39)/t19-,26-/m0/s1
InChIKeyUXRIYGZVICIFKH-SIBVEZHUSA-N
MW617.63 g/mol
LogP4.25
Rot. Bonds2

About (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene

(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene (PubChem CID 176681011) has the molecular formula C31H25F2N13 and a molecular weight of 617.63 g/mol. Its IUPAC name is (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene.

Molecular Properties

Compound Name(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene
PubChem CID176681011
Molecular FormulaC31H25F2N13
Molecular Weight617.63 g/mol
Exact Mass617.23
IUPAC Name(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene
SMILESCc1nc2cccc3c2n1CCn1nnc(n1)[C@@H]1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1
InChIInChI=1S/C31H25F2N13/c1-17-37-24-6-2-4-20-23-5-3-7-27(39-23)38-19-13-26(29-40-42-45(41-29)11-10-43(17)28(20)24)44(15-19)30-21-14-36-46(31(21)35-16-34-30)25-9-8-18(32)12-22(25)33/h2-9,12,14,16,19,26H,10-11,13,15H2,1H3,(H,38,39)/t19-,26-/m0/s1
InChIKeyUXRIYGZVICIFKH-SIBVEZHUSA-N
XLogP4.25
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene?
The IUPAC name of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene (CID 176681011) is (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene.
What is the SMILES notation for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene?
The canonical SMILES for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene is Cc1nc2cccc3c2n1CCn1nnc(n1)[C@@H]1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1.
What is the InChIKey of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene?
The InChIKey is UXRIYGZVICIFKH-SIBVEZHUSA-N. The full InChI is InChI=1S/C31H25F2N13/c1-17-37-24-6-2-4-20-23-5-3-7-27(39-23)38-19-13-26(29-40-42-45(41-29)11-10-43(17)28(20)24)44(15-19)30-21-14-36-46(31(21)35-16-34-30)25-9-8-18(32)12-22(25)33/h2-9,12,14,16,19,26H,10-11,13,15H2,1H3,(H,38,39)/t19-,26-/m0/s1.
What are the key properties of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene?
(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene has a molecular weight of 617.63 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-19-methyl-7,10,13,14,15,18,20,26,28-nonazahexacyclo[16.6.1.12,6.18,11.112,15.021,25]octacosa-1(25),2(28),3,5,12(26),13,19,21,23-nonaene is sourced from PubChem (CID 176681011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).