N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide

C20H21ClN6O2 — CID 166647465

IUPACN-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide
SMILESCOc1c(Cl)cccc1Nc1cc(Nc2ccccn2)nc(NN(C)C=O)c1C
InChIInChI=1S/C20H21ClN6O2/c1-13-16(23-15-8-6-7-14(21)19(15)29-3)11-18(24-17-9-4-5-10-22-17)25-20(13)26-27(2)12-28/h4-12H,1-3H3,(H3,22,23,24,25,26)
InChIKeyLGRHDBGDJWCHEM-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.35
Rot. Bonds8

About N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide

N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide (PubChem CID 166647465) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide.

Molecular Properties

Compound NameN-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide
PubChem CID166647465
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC NameN-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide
SMILESCOc1c(Cl)cccc1Nc1cc(Nc2ccccn2)nc(NN(C)C=O)c1C
InChIInChI=1S/C20H21ClN6O2/c1-13-16(23-15-8-6-7-14(21)19(15)29-3)11-18(24-17-9-4-5-10-22-17)25-20(13)26-27(2)12-28/h4-12H,1-3H3,(H3,22,23,24,25,26)
InChIKeyLGRHDBGDJWCHEM-UHFFFAOYSA-N
XLogP4.35
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide?
The IUPAC name of N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide (CID 166647465) is N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide.
What is the SMILES notation for N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide?
The canonical SMILES for N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide is COc1c(Cl)cccc1Nc1cc(Nc2ccccn2)nc(NN(C)C=O)c1C.
What is the InChIKey of N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide?
The InChIKey is LGRHDBGDJWCHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-13-16(23-15-8-6-7-14(21)19(15)29-3)11-18(24-17-9-4-5-10-22-17)25-20(13)26-27(2)12-28/h4-12H,1-3H3,(H3,22,23,24,25,26).
What are the key properties of N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide?
N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide has a molecular weight of 412.88 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloro-2-methoxyanilino)-3-methyl-6-(pyridin-2-ylamino)-2-pyridinyl]amino]-N-methylformamide is sourced from PubChem (CID 166647465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).