N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide

C21H21FN8O2 — CID 121315492

IUPACN-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C21H21FN8O2/c1-24-13-3-9(22)2-10-16-19(29-18(10)13)27-15(5-26-21(31)14-4-25-8-32-14)28-20(16)30-6-11-12(7-30)17(11)23/h2-4,8,11-12,17,24H,5-7,23H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyQFXANTYJAYAUEX-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.60
Rot. Bonds5

About N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide

N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide (PubChem CID 121315492) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
PubChem CID121315492
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC NameN-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C21H21FN8O2/c1-24-13-3-9(22)2-10-16-19(29-18(10)13)27-15(5-26-21(31)14-4-25-8-32-14)28-20(16)30-6-11-12(7-30)17(11)23/h2-4,8,11-12,17,24H,5-7,23H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyQFXANTYJAYAUEX-UHFFFAOYSA-N
XLogP1.60
TPSA137.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-[[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 121315500
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(5-methylsulfinyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 155371018
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
[5-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol
CID 155370759
4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-amine
CID 121304788
4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
CID 160807190
methyl 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylate
CID 90066173
1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol
CID 90066430
1-[5-[[4-(5-amino-6-methyl-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 123946869
ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 123380540
5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146641609
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 90066435

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide (CID 121315492) is N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide is CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CC4C(N)C4C3)c12.
What is the InChIKey of N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The InChIKey is QFXANTYJAYAUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-24-13-3-9(22)2-10-16-19(29-18(10)13)27-15(5-26-21(31)14-4-25-8-32-14)28-20(16)30-6-11-12(7-30)17(11)23/h2-4,8,11-12,17,24H,5-7,23H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 121315492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).