4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine

C23H26FN9O — CID 90066500

IUPAC4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1ncc(Oc2nc(N3CCC4(CC[C@H]4N)C3)c3c(n2)[nH]c2c(NC)cc(F)cc23)cn1
InChIInChI=1S/C23H26FN9O/c1-26-15-8-12(24)7-14-17-19(30-18(14)15)31-22(34-13-9-28-21(27-2)29-10-13)32-20(17)33-6-5-23(11-33)4-3-16(23)25/h7-10,16,26H,3-6,11,25H2,1-2H3,(H,27,28,29)(H,30,31,32)/t16-,23?/m1/s1
InChIKeyBVLQHAAWHNXDQN-ADRQNKRLSA-N
MW463.52 g/mol
LogP3.23
Rot. Bonds5

About 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066500) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066500
Molecular FormulaC23H26FN9O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1ncc(Oc2nc(N3CCC4(CC[C@H]4N)C3)c3c(n2)[nH]c2c(NC)cc(F)cc23)cn1
InChIInChI=1S/C23H26FN9O/c1-26-15-8-12(24)7-14-17-19(30-18(14)15)31-22(34-13-9-28-21(27-2)29-10-13)32-20(17)33-6-5-23(11-33)4-3-16(23)25/h7-10,16,26H,3-6,11,25H2,1-2H3,(H,27,28,29)(H,30,31,32)/t16-,23?/m1/s1
InChIKeyBVLQHAAWHNXDQN-ADRQNKRLSA-N
XLogP3.23
TPSA129.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-[5-[[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066440
(1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066398
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371004
4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370937
4-[3-amino-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 118346670
4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 144589671
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(5-methylsulfanyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 155370776
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155370962
3-[6-fluoro-8-(methylamino)-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexane-1,6-diamine
CID 155370996
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-tert-butylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 149323476
4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371028

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 90066500) is 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1ncc(Oc2nc(N3CCC4(CC[C@H]4N)C3)c3c(n2)[nH]c2c(NC)cc(F)cc23)cn1.
What is the InChIKey of 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is BVLQHAAWHNXDQN-ADRQNKRLSA-N. The full InChI is InChI=1S/C23H26FN9O/c1-26-15-8-12(24)7-14-17-19(30-18(14)15)31-22(34-13-9-28-21(27-2)29-10-13)32-20(17)33-6-5-23(11-33)4-3-16(23)25/h7-10,16,26H,3-6,11,25H2,1-2H3,(H,27,28,29)(H,30,31,32)/t16-,23?/m1/s1.
What are the key properties of 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 463.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).