4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

C24H23F2N9O — CID 118346560

IUPAC4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc4c(C)cnn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H23F2N9O/c1-10-6-30-35-9-13(7-29-22(10)35)36-24-32-21-18(17-19(26)14(25)5-16(28-2)20(17)31-21)23(33-24)34-8-11-3-12(34)4-15(11)27/h5-7,9,11-12,15,28H,3-4,8,27H2,1-2H3,(H,31,32,33)/t11-,12-,15-/m1/s1
InChIKeyIALMDQUAOPKBHI-LALPHHSUSA-N
MW491.51 g/mol
LogP3.50
Rot. Bonds4

About 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 118346560) has the molecular formula C24H23F2N9O and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID118346560
Molecular FormulaC24H23F2N9O
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc4c(C)cnn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H23F2N9O/c1-10-6-30-35-9-13(7-29-22(10)35)36-24-32-21-18(17-19(26)14(25)5-16(28-2)20(17)31-21)23(33-24)34-8-11-3-12(34)4-15(11)27/h5-7,9,11-12,15,28H,3-4,8,27H2,1-2H3,(H,31,32,33)/t11-,12-,15-/m1/s1
InChIKeyIALMDQUAOPKBHI-LALPHHSUSA-N
XLogP3.50
TPSA122.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Related Compounds

[(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate
CID 90066603
4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-5-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123373806
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155370943
4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 130338790
(1R)-1-[5-[[4-[(1S,5R)-5-amino-2-azabicyclo[2.2.0]hexan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 118350113
1-[5-[[4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 118346622
1-[5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 77447530
[5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol
CID 155370981
4-[(1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123288926
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066576
4-[(1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-[[6-(methoxymethoxymethyl)-3-pyridinyl]oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371034
4-(3-amino-4-ethylpyrrolidin-1-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123221298

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 118346560) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc4c(C)cnn4c3)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]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is IALMDQUAOPKBHI-LALPHHSUSA-N. The full InChI is InChI=1S/C24H23F2N9O/c1-10-6-30-35-9-13(7-29-22(10)35)36-24-32-21-18(17-19(26)14(25)5-16(28-2)20(17)31-21)23(33-24)34-8-11-3-12(34)4-15(11)27/h5-7,9,11-12,15,28H,3-4,8,27H2,1-2H3,(H,31,32,33)/t11-,12-,15-/m1/s1.
What are the key properties of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 491.51 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 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]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 118346560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).