4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine

C23H23FN10 — CID 118340219

IUPAC4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4ccnn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C23H23FN10/c1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-8-27-18-2-3-28-34(18)10-13)32-22(19)33-9-11-4-14(33)7-16(11)25/h2-3,5-6,8,10-11,14,16,26H,4,7,9,25H2,1H3,(H2,29,30,31,32)/t11-,14-,16-/m1/s1
InChIKeySZALDYHJIIPHIX-DJSGYFEHSA-N
MW458.51 g/mol
LogP3.00
Rot. Bonds4

About 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine (PubChem CID 118340219) has the molecular formula C23H23FN10 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine.

Molecular Properties

Compound Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
PubChem CID118340219
Molecular FormulaC23H23FN10
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4ccnn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C23H23FN10/c1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-8-27-18-2-3-28-34(18)10-13)32-22(19)33-9-11-4-14(33)7-16(11)25/h2-3,5-6,8,10-11,14,16,26H,4,7,9,25H2,1H3,(H2,29,30,31,32)/t11-,14-,16-/m1/s1
InChIKeySZALDYHJIIPHIX-DJSGYFEHSA-N
XLogP3.00
TPSA125.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine (CID 118340219) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine.
What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine is CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4ccnn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The InChIKey is SZALDYHJIIPHIX-DJSGYFEHSA-N. The full InChI is InChI=1S/C23H23FN10/c1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-8-27-18-2-3-28-34(18)10-13)32-22(19)33-9-11-4-14(33)7-16(11)25/h2-3,5-6,8,10-11,14,16,26H,4,7,9,25H2,1H3,(H2,29,30,31,32)/t11-,14-,16-/m1/s1.
What are the key properties of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine has a molecular weight of 458.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine is sourced from PubChem (CID 118340219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).