5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile

C21H20N8O — CID 148664444

IUPAC5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
SMILESCNc1cccc2c1[nH]c1nc(Oc3cncc(C#N)c3)nc(N3CC[C@@H](N)C3)c12
InChIInChI=1S/C21H20N8O/c1-24-16-4-2-3-15-17-19(26-18(15)16)27-21(28-20(17)29-6-5-13(23)11-29)30-14-7-12(8-22)9-25-10-14/h2-4,7,9-10,13,24H,5-6,11,23H2,1H3,(H,26,27,28)/t13-/m1/s1
InChIKeyNOLIDJCPRRKRDY-CYBMUJFWSA-N
MW400.45 g/mol
LogP2.75
Rot. Bonds4

About 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile

5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile (PubChem CID 148664444) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
PubChem CID148664444
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
SMILESCNc1cccc2c1[nH]c1nc(Oc3cncc(C#N)c3)nc(N3CC[C@@H](N)C3)c12
InChIInChI=1S/C21H20N8O/c1-24-16-4-2-3-15-17-19(26-18(15)16)27-21(28-20(17)29-6-5-13(23)11-29)30-14-7-12(8-22)9-25-10-14/h2-4,7,9-10,13,24H,5-6,11,23H2,1H3,(H,26,27,28)/t13-/m1/s1
InChIKeyNOLIDJCPRRKRDY-CYBMUJFWSA-N
XLogP2.75
TPSA128.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 66549094
4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 147997118
4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370751
4-[(7R)-7-(cyclopropylmethylamino)-5-azaspiro[2.4]heptan-5-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 149183344
4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155371003
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-(3-aminopiperidin-1-yl)-6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole-5-carbonitrile
CID 123646634
5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146641609
1-(5-chloro-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 78113531
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile (CID 148664444) is 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile is CNc1cccc2c1[nH]c1nc(Oc3cncc(C#N)c3)nc(N3CC[C@@H](N)C3)c12.
What is the InChIKey of 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is NOLIDJCPRRKRDY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N8O/c1-24-16-4-2-3-15-17-19(26-18(15)16)27-21(28-20(17)29-6-5-13(23)11-29)30-14-7-12(8-22)9-25-10-14/h2-4,7,9-10,13,24H,5-6,11,23H2,1H3,(H,26,27,28)/t13-/m1/s1.
What are the key properties of 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile?
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 400.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 148664444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).