N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide

C25H31N11O — CID 142334881

IUPACN'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide
SMILESCOc1c(Nc2cc(Nc3ccc(C(C)C)c(C#N)n3)nc3c2NC(C)N3)cccc1/C(N)=N/N(C)N
InChIInChI=1S/C25H31N11O/c1-13(2)15-9-10-20(32-19(15)12-26)33-21-11-18(22-25(34-21)30-14(3)29-22)31-17-8-6-7-16(23(17)37-5)24(27)35-36(4)28/h6-11,13-14,29H,28H2,1-5H3,(H2,27,35)(H3,30,31,32,33,34)
InChIKeyZWMMBLUQWWDHLS-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.58
Rot. Bonds8

About N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide

N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide (PubChem CID 142334881) has the molecular formula C25H31N11O and a molecular weight of 501.60 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide
PubChem CID142334881
Molecular FormulaC25H31N11O
Molecular Weight501.60 g/mol
Exact Mass501.27
IUPAC NameN'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide
SMILESCOc1c(Nc2cc(Nc3ccc(C(C)C)c(C#N)n3)nc3c2NC(C)N3)cccc1/C(N)=N/N(C)N
InChIInChI=1S/C25H31N11O/c1-13(2)15-9-10-20(32-19(15)12-26)33-21-11-18(22-25(34-21)30-14(3)29-22)31-17-8-6-7-16(23(17)37-5)24(27)35-36(4)28/h6-11,13-14,29H,28H2,1-5H3,(H2,27,35)(H3,30,31,32,33,34)
InChIKeyZWMMBLUQWWDHLS-UHFFFAOYSA-N
XLogP3.58
TPSA174.56 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide (CID 142334881) is N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide is COc1c(Nc2cc(Nc3ccc(C(C)C)c(C#N)n3)nc3c2NC(C)N3)cccc1/C(N)=N/N(C)N.
What is the InChIKey of N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide?
The InChIKey is ZWMMBLUQWWDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N11O/c1-13(2)15-9-10-20(32-19(15)12-26)33-21-11-18(22-25(34-21)30-14(3)29-22)31-17-8-6-7-16(23(17)37-5)24(27)35-36(4)28/h6-11,13-14,29H,28H2,1-5H3,(H2,27,35)(H3,30,31,32,33,34).
What are the key properties of N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide?
N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide has a molecular weight of 501.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-3-[[5-[(6-cyano-5-propan-2-yl-2-pyridinyl)amino]-2-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 142334881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).