10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile

C39H38FN9O3 — CID 170096646

IUPAC10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile
SMILESC=C1C2CC(CN2c2ncnc3c2cnn3-c2ccc(F)cc2OC)Oc2cc(C#N)cc(c2)-c2cc(C)cc3nc(C)n(c23)CC(OC)CN1C
InChIInChI=1S/C39H38FN9O3/c1-22-9-31-26-11-25(16-41)12-28(13-26)52-29-15-35(23(2)46(4)18-30(50-5)20-47-24(3)45-33(10-22)37(31)47)48(19-29)38-32-17-44-49(39(32)43-21-42-38)34-8-7-27(40)14-36(34)51-6/h7-14,17,21,29-30,35H,2,15,18-20H2,1,3-6H3
InChIKeyIQMGHTMTIKBROV-UHFFFAOYSA-N
MW699.79 g/mol
LogP5.97
Rot. Bonds4

About 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile

10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile (PubChem CID 170096646) has the molecular formula C39H38FN9O3 and a molecular weight of 699.79 g/mol. Its IUPAC name is 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile.

Molecular Properties

Compound Name10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile
PubChem CID170096646
Molecular FormulaC39H38FN9O3
Molecular Weight699.79 g/mol
Exact Mass699.31
IUPAC Name10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile
SMILESC=C1C2CC(CN2c2ncnc3c2cnn3-c2ccc(F)cc2OC)Oc2cc(C#N)cc(c2)-c2cc(C)cc3nc(C)n(c23)CC(OC)CN1C
InChIInChI=1S/C39H38FN9O3/c1-22-9-31-26-11-25(16-41)12-28(13-26)52-29-15-35(23(2)46(4)18-30(50-5)20-47-24(3)45-33(10-22)37(31)47)48(19-29)38-32-17-44-49(39(32)43-21-42-38)34-8-7-27(40)14-36(34)51-6/h7-14,17,21,29-30,35H,2,15,18-20H2,1,3-6H3
InChIKeyIQMGHTMTIKBROV-UHFFFAOYSA-N
XLogP5.97
TPSA119.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.79
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile?
The IUPAC name of 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile (CID 170096646) is 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile.
What is the SMILES notation for 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile?
The canonical SMILES for 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile is C=C1C2CC(CN2c2ncnc3c2cnn3-c2ccc(F)cc2OC)Oc2cc(C#N)cc(c2)-c2cc(C)cc3nc(C)n(c23)CC(OC)CN1C.
What is the InChIKey of 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile?
The InChIKey is IQMGHTMTIKBROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN9O3/c1-22-9-31-26-11-25(16-41)12-28(13-26)52-29-15-35(23(2)46(4)18-30(50-5)20-47-24(3)45-33(10-22)37(31)47)48(19-29)38-32-17-44-49(39(32)43-21-42-38)34-8-7-27(40)14-36(34)51-6/h7-14,17,21,29-30,35H,2,15,18-20H2,1,3-6H3.
What are the key properties of 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile?
10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile has a molecular weight of 699.79 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile is sourced from PubChem (CID 170096646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).