4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

C25H22FN7O — CID 118346669

IUPAC4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(-c3ccc(C4(N)CC4)cc3)c12
InChIInChI=1S/C25H22FN7O/c1-13-29-11-17(12-30-13)34-24-32-21(14-3-5-15(6-4-14)25(27)7-8-25)20-18-9-16(26)10-19(28-2)22(18)31-23(20)33-24/h3-6,9-12,28H,7-8,27H2,1-2H3,(H,31,32,33)
InChIKeyQUYLNOUSXAZUHO-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.80
Rot. Bonds5

About 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 118346669) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID118346669
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(-c3ccc(C4(N)CC4)cc3)c12
InChIInChI=1S/C25H22FN7O/c1-13-29-11-17(12-30-13)34-24-32-21(14-3-5-15(6-4-14)25(27)7-8-25)20-18-9-16(26)10-19(28-2)22(18)31-23(20)33-24/h3-6,9-12,28H,7-8,27H2,1-2H3,(H,31,32,33)
InChIKeyQUYLNOUSXAZUHO-UHFFFAOYSA-N
XLogP4.80
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
3-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 122450726
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-[(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
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
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-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
ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid
CID 144589989
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
(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
N,6-dimethyl-4-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123203724

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 118346669) is 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(-c3ccc(C4(N)CC4)cc3)c12.
What is the InChIKey of 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is QUYLNOUSXAZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-13-29-11-17(12-30-13)34-24-32-21(14-3-5-15(6-4-14)25(27)7-8-25)20-18-9-16(26)10-19(28-2)22(18)31-23(20)33-24/h3-6,9-12,28H,7-8,27H2,1-2H3,(H,31,32,33).
What are the key properties of 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 455.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 118346669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).