4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine

C20H21N9O2 — CID 155370751

IUPAC4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Oc3cncnc3)nc(N3C/C(=N\OC)[C@@H](N)C3)c12
InChIInChI=1S/C20H21N9O2/c1-22-14-5-3-4-12-16-18(25-17(12)14)26-20(31-11-6-23-10-24-7-11)27-19(16)29-8-13(21)15(9-29)28-30-2/h3-7,10,13,22H,8-9,21H2,1-2H3,(H,25,26,27)/b28-15+/t13-/m0/s1
InChIKeyMSBLTYJVGQXMCH-CRVZXYNNSA-N
MW419.45 g/mol
LogP1.88
Rot. Bonds5

About 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 155370751) has the molecular formula C20H21N9O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID155370751
Molecular FormulaC20H21N9O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Oc3cncnc3)nc(N3C/C(=N\OC)[C@@H](N)C3)c12
InChIInChI=1S/C20H21N9O2/c1-22-14-5-3-4-12-16-18(25-17(12)14)26-20(31-11-6-23-10-24-7-11)27-19(16)29-8-13(21)15(9-29)28-30-2/h3-7,10,13,22H,8-9,21H2,1-2H3,(H,25,26,27)/b28-15+/t13-/m0/s1
InChIKeyMSBLTYJVGQXMCH-CRVZXYNNSA-N
XLogP1.88
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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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-[(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-[(4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyridin-3-yloxy-9H-indeno[2,1-d]pyrimidin-8-amine
CID 172959252
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
CID 148664444
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
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-(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-[(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-(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-[(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[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 155370727
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 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) is 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cccc2c1[nH]c1nc(Oc3cncnc3)nc(N3C/C(=N\OC)[C@@H](N)C3)c12.
What is the InChIKey of 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is MSBLTYJVGQXMCH-CRVZXYNNSA-N. The full InChI is InChI=1S/C20H21N9O2/c1-22-14-5-3-4-12-16-18(25-17(12)14)26-20(31-11-6-23-10-24-7-11)27-19(16)29-8-13(21)15(9-29)28-30-2/h3-7,10,13,22H,8-9,21H2,1-2H3,(H,25,26,27)/b28-15+/t13-/m0/s1.
What are the key properties of 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 419.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 155370751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).