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

C35H35FN10O3 — CID 170611437

IUPAC(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
SMILESCOc1cc2nc(c1)-c1cccc3nn(C)c(c13)CCCN(C)C(=O)[C@@H]1C[C@@H](CN1c1ncnc3c1cnn3-c1ccc(F)cc1OC)N2
InChIInChI=1S/C35H35FN10O3/c1-43-12-6-9-28-32-23(7-5-8-25(32)42-44(28)2)26-15-22(48-3)16-31(41-26)40-21-14-29(35(43)47)45(18-21)33-24-17-39-46(34(24)38-19-37-33)27-11-10-20(36)13-30(27)49-4/h5,7-8,10-11,13,15-17,19,21,29H,6,9,12,14,18H2,1-4H3,(H,40,41)/t21-,29-/m0/s1
InChIKeyWTIPKFKVQQWXIX-LGGPFLRQSA-N
MW662.73 g/mol
LogP4.38
Rot. Bonds4

About (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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 170611437) has the molecular formula C35H35FN10O3 and a molecular weight of 662.73 g/mol. Its IUPAC name is (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
PubChem CID170611437
Molecular FormulaC35H35FN10O3
Molecular Weight662.73 g/mol
Exact Mass662.29
IUPAC Name(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
SMILESCOc1cc2nc(c1)-c1cccc3nn(C)c(c13)CCCN(C)C(=O)[C@@H]1C[C@@H](CN1c1ncnc3c1cnn3-c1ccc(F)cc1OC)N2
InChIInChI=1S/C35H35FN10O3/c1-43-12-6-9-28-32-23(7-5-8-25(32)42-44(28)2)26-15-22(48-3)16-31(41-26)40-21-14-29(35(43)47)45(18-21)33-24-17-39-46(34(24)38-19-37-33)27-11-10-20(36)13-30(27)49-4/h5,7-8,10-11,13,15-17,19,21,29H,6,9,12,14,18H2,1-4H3,(H,40,41)/t21-,29-/m0/s1
InChIKeyWTIPKFKVQQWXIX-LGGPFLRQSA-N
XLogP4.38
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (CID 170611437) is (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is COc1cc2nc(c1)-c1cccc3nn(C)c(c13)CCCN(C)C(=O)[C@@H]1C[C@@H](CN1c1ncnc3c1cnn3-c1ccc(F)cc1OC)N2.
What is the InChIKey of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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 WTIPKFKVQQWXIX-LGGPFLRQSA-N. The full InChI is InChI=1S/C35H35FN10O3/c1-43-12-6-9-28-32-23(7-5-8-25(32)42-44(28)2)26-15-22(48-3)16-31(41-26)40-21-14-29(35(43)47)45(18-21)33-24-17-39-46(34(24)38-19-37-33)27-11-10-20(36)13-30(27)49-4/h5,7-8,10-11,13,15-17,19,21,29H,6,9,12,14,18H2,1-4H3,(H,40,41)/t21-,29-/m0/s1.
What are the key properties of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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 662.73 g/mol, XLogP of 4.38, 4 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]-4-methoxy-13,18-dimethyl-7,10,13,18,19,26-hexazapentacyclo[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 170611437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).