[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

C24H15FN10O4 — CID 90047431

IUPAC[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(Oc3cnc4ccnn4c3)c12
InChIInChI=1S/C24H15FN10O4/c1-33(24(36)37)16-7-12(25)6-15-19-21(30-20(15)16)31-23(39-14-9-27-18-3-5-29-35(18)11-14)32-22(19)38-13-8-26-17-2-4-28-34(17)10-13/h2-11H,1H3,(H,36,37)(H,30,31,32)
InChIKeyZDSLCIQWGMVLBU-UHFFFAOYSA-N
MW526.45 g/mol
LogP4.03
Rot. Bonds5

About [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (PubChem CID 90047431) has the molecular formula C24H15FN10O4 and a molecular weight of 526.45 g/mol. Its IUPAC name is [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
PubChem CID90047431
Molecular FormulaC24H15FN10O4
Molecular Weight526.45 g/mol
Exact Mass526.13
IUPAC Name[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(Oc3cnc4ccnn4c3)c12
InChIInChI=1S/C24H15FN10O4/c1-33(24(36)37)16-7-12(25)6-15-19-21(30-20(15)16)31-23(39-14-9-27-18-3-5-29-35(18)11-14)32-22(19)38-13-8-26-17-2-4-28-34(17)10-13/h2-11H,1H3,(H,36,37)(H,30,31,32)
InChIKeyZDSLCIQWGMVLBU-UHFFFAOYSA-N
XLogP4.03
TPSA160.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The IUPAC name of [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (CID 90047431) is [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.
What is the SMILES notation for [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The canonical SMILES for [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is CN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(Oc3cnc4ccnn4c3)c12.
What is the InChIKey of [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The InChIKey is ZDSLCIQWGMVLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN10O4/c1-33(24(36)37)16-7-12(25)6-15-19-21(30-20(15)16)31-23(39-14-9-27-18-3-5-29-35(18)11-14)32-22(19)38-13-8-26-17-2-4-28-34(17)10-13/h2-11H,1H3,(H,36,37)(H,30,31,32).
What are the key properties of [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid has a molecular weight of 526.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is sourced from PubChem (CID 90047431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).