(8S,11S)-10-[1-(2,4-difluorophenyl)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

C34H32F2N10O2 — CID 170611481

IUPAC(8S,11S)-10-[1-(2,4-difluorophenyl)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)cc1F)N2
InChIInChI=1S/C34H32F2N10O2/c1-43-11-5-8-28-31-22(6-4-7-25(31)42-44(28)2)26-14-21(48-3)15-30(41-26)40-20-13-29(34(43)47)45(17-20)32-23-16-39-46(33(23)38-18-37-32)27-10-9-19(35)12-24(27)36/h4,6-7,9-10,12,14-16,18,20,29H,5,8,11,13,17H2,1-3H3,(H,40,41)/t20-,29-/m0/s1
InChIKeyVZJNVVKKPDARRR-WRONEBCDSA-N
MW650.69 g/mol
LogP4.51
Rot. Bonds3

About (8S,11S)-10-[1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 170611481) has the molecular formula C34H32F2N10O2 and a molecular weight of 650.69 g/mol. Its IUPAC name is (8S,11S)-10-[1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 CID170611481
Molecular FormulaC34H32F2N10O2
Molecular Weight650.69 g/mol
Exact Mass650.27
IUPAC Name(8S,11S)-10-[1-(2,4-difluorophenyl)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)cc1F)N2
InChIInChI=1S/C34H32F2N10O2/c1-43-11-5-8-28-31-22(6-4-7-25(31)42-44(28)2)26-14-21(48-3)15-30(41-26)40-20-13-29(34(43)47)45(17-20)32-23-16-39-46(33(23)38-18-37-32)27-10-9-19(35)12-24(27)36/h4,6-7,9-10,12,14-16,18,20,29H,5,8,11,13,17H2,1-3H3,(H,40,41)/t20-,29-/m0/s1
InChIKeyVZJNVVKKPDARRR-WRONEBCDSA-N
XLogP4.51
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (8S,11S)-10-[1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 170611481) is (8S,11S)-10-[1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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)cc1F)N2.
What is the InChIKey of (8S,11S)-10-[1-(2,4-difluorophenyl)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 VZJNVVKKPDARRR-WRONEBCDSA-N. The full InChI is InChI=1S/C34H32F2N10O2/c1-43-11-5-8-28-31-22(6-4-7-25(31)42-44(28)2)26-14-21(48-3)15-30(41-26)40-20-13-29(34(43)47)45(17-20)32-23-16-39-46(33(23)38-18-37-32)27-10-9-19(35)12-24(27)36/h4,6-7,9-10,12,14-16,18,20,29H,5,8,11,13,17H2,1-3H3,(H,40,41)/t20-,29-/m0/s1.
What are the key properties of (8S,11S)-10-[1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 650.69 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 11 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]-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 170611481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).