4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine

C24H23FN8O — CID 90066469

IUPAC4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4ccnn4c3)nc(N3C[C@H]4CCN[C@H]4C3)c12
InChIInChI=1S/C24H23FN8O/c1-26-18-9-14(25)8-17-20-22(29-21(17)18)30-24(34-16-3-2-15-5-7-28-33(15)11-16)31-23(20)32-10-13-4-6-27-19(13)12-32/h2-3,5,7-9,11,13,19,26-27H,4,6,10,12H2,1H3,(H,29,30,31)/t13-,19+/m1/s1
InChIKeyAYCBGIIXXZTCES-YJYMSZOUSA-N
MW458.50 g/mol
LogP3.53
Rot. Bonds4

About 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066469) has the molecular formula C24H23FN8O and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066469
Molecular FormulaC24H23FN8O
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC Name4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4ccnn4c3)nc(N3C[C@H]4CCN[C@H]4C3)c12
InChIInChI=1S/C24H23FN8O/c1-26-18-9-14(25)8-17-20-22(29-21(17)18)30-24(34-16-3-2-15-5-7-28-33(15)11-16)31-23(20)32-10-13-4-6-27-19(13)12-32/h2-3,5,7-9,11,13,19,26-27H,4,6,10,12H2,1H3,(H,29,30,31)/t13-,19+/m1/s1
InChIKeyAYCBGIIXXZTCES-YJYMSZOUSA-N
XLogP3.53
TPSA95.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine (CID 90066469) is 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4ccnn4c3)nc(N3C[C@H]4CCN[C@H]4C3)c12.
What is the InChIKey of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is AYCBGIIXXZTCES-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H23FN8O/c1-26-18-9-14(25)8-17-20-22(29-21(17)18)30-24(34-16-3-2-15-5-7-28-33(15)11-16)31-23(20)32-10-13-4-6-27-19(13)12-32/h2-3,5,7-9,11,13,19,26-27H,4,6,10,12H2,1H3,(H,29,30,31)/t13-,19+/m1/s1.
What are the key properties of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 458.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).