(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

C33H32FN11O2 — CID 170611378

IUPAC(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
SMILESCOc1cc(F)ccc1-n1ncc2c(N3C[C@@H]4C[C@H]3C(=O)N(C)CCCc3c5c(cccc5nn3C)-c3ccnc(n3)N4)ncnc21
InChIInChI=1S/C33H32FN11O2/c1-42-13-5-8-26-29-21(6-4-7-24(29)41-43(26)2)23-11-12-35-33(40-23)39-20-15-27(32(42)46)44(17-20)30-22-16-38-45(31(22)37-18-36-30)25-10-9-19(34)14-28(25)47-3/h4,6-7,9-12,14,16,18,20,27H,5,8,13,15,17H2,1-3H3,(H,35,39,40)/t20-,27-/m0/s1
InChIKeyIBKIFHUXNPFWCO-DCFHFQCYSA-N
MW633.69 g/mol
LogP3.77
Rot. Bonds3

About (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (PubChem CID 170611378) has the molecular formula C33H32FN11O2 and a molecular weight of 633.69 g/mol. Its IUPAC name is (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.

Molecular Properties

Compound Name(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
PubChem CID170611378
Molecular FormulaC33H32FN11O2
Molecular Weight633.69 g/mol
Exact Mass633.27
IUPAC Name(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
SMILESCOc1cc(F)ccc1-n1ncc2c(N3C[C@@H]4C[C@H]3C(=O)N(C)CCCc3c5c(cccc5nn3C)-c3ccnc(n3)N4)ncnc21
InChIInChI=1S/C33H32FN11O2/c1-42-13-5-8-26-29-21(6-4-7-24(29)41-43(26)2)23-11-12-35-33(40-23)39-20-15-27(32(42)46)44(17-20)30-22-16-38-45(31(22)37-18-36-30)25-10-9-19(34)14-28(25)47-3/h4,6-7,9-12,14,16,18,20,27H,5,8,13,15,17H2,1-3H3,(H,35,39,40)/t20-,27-/m0/s1
InChIKeyIBKIFHUXNPFWCO-DCFHFQCYSA-N
XLogP3.77
TPSA132.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The IUPAC name of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (CID 170611378) is (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.
What is the SMILES notation for (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The canonical SMILES for (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is COc1cc(F)ccc1-n1ncc2c(N3C[C@@H]4C[C@H]3C(=O)N(C)CCCc3c5c(cccc5nn3C)-c3ccnc(n3)N4)ncnc21.
What is the InChIKey of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The InChIKey is IBKIFHUXNPFWCO-DCFHFQCYSA-N. The full InChI is InChI=1S/C33H32FN11O2/c1-42-13-5-8-26-29-21(6-4-7-24(29)41-43(26)2)23-11-12-35-33(40-23)39-20-15-27(32(42)46)44(17-20)30-22-16-38-45(31(22)37-18-36-30)25-10-9-19(34)14-28(25)47-3/h4,6-7,9-12,14,16,18,20,27H,5,8,13,15,17H2,1-3H3,(H,35,39,40)/t20-,27-/m0/s1.
What are the key properties of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one has a molecular weight of 633.69 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is sourced from PubChem (CID 170611378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).