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

C20H22FN9O2 — CID 121315500

IUPAC2-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
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnc(N)o3)nc(N3CCC(N)C3)c12
InChIInChI=1S/C20H22FN9O2/c1-24-12-5-9(21)4-11-15-17(29-16(11)12)27-14(28-18(15)30-3-2-10(22)8-30)7-25-19(31)13-6-26-20(23)32-13/h4-6,10,24H,2-3,7-8,22H2,1H3,(H2,23,26)(H,25,31)(H,27,28,29)
InChIKeyBOORLILINDYVRS-UHFFFAOYSA-N
MW439.46 g/mol
LogP1.33
Rot. Bonds5

About 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

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 (PubChem CID 121315500) has the molecular formula C20H22FN9O2 and a molecular weight of 439.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID121315500
Molecular FormulaC20H22FN9O2
Molecular Weight439.46 g/mol
Exact Mass439.19
IUPAC Name2-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
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnc(N)o3)nc(N3CCC(N)C3)c12
InChIInChI=1S/C20H22FN9O2/c1-24-12-5-9(21)4-11-15-17(29-16(11)12)27-14(28-18(15)30-3-2-10(22)8-30)7-25-19(31)13-6-26-20(23)32-13/h4-6,10,24H,2-3,7-8,22H2,1H3,(H2,23,26)(H,25,31)(H,27,28,29)
InChIKeyBOORLILINDYVRS-UHFFFAOYSA-N
XLogP1.33
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-amine
CID 121304788
4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 142439457
4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 144589872
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
5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146641609
4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 90066429
4-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 144589992
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
[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnc(N)o3)nc(N3CCC(N)C3)c12.
What is the InChIKey of 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?
The InChIKey is BOORLILINDYVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN9O2/c1-24-12-5-9(21)4-11-15-17(29-16(11)12)27-14(28-18(15)30-3-2-10(22)8-30)7-25-19(31)13-6-26-20(23)32-13/h4-6,10,24H,2-3,7-8,22H2,1H3,(H2,23,26)(H,25,31)(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 439.46 g/mol, XLogP of 1.33, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121315500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).