2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide

C21H21Cl2N5O2 — CID 67503554

IUPAC2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cc2c(o1)c(C(=O)NCCC(C)C)cc1[nH]c(Nc3c(Cl)cncc3Cl)nc12
InChIInChI=1S/C21H21Cl2N5O2/c1-10(2)4-5-25-20(29)13-7-16-17(12-6-11(3)30-19(12)13)27-21(26-16)28-18-14(22)8-24-9-15(18)23/h6-10H,4-5H2,1-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyZQULTTQGHABYEE-UHFFFAOYSA-N
MW446.34 g/mol
LogP5.84
Rot. Bonds6

About 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide

2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503554) has the molecular formula C21H21Cl2N5O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503554
Molecular FormulaC21H21Cl2N5O2
Molecular Weight446.34 g/mol
Exact Mass445.11
IUPAC Name2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cc2c(o1)c(C(=O)NCCC(C)C)cc1[nH]c(Nc3c(Cl)cncc3Cl)nc12
InChIInChI=1S/C21H21Cl2N5O2/c1-10(2)4-5-25-20(29)13-7-16-17(12-6-11(3)30-19(12)13)27-21(26-16)28-18-14(22)8-24-9-15(18)23/h6-10H,4-5H2,1-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyZQULTTQGHABYEE-UHFFFAOYSA-N
XLogP5.84
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide (CID 67503554) is 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide is Cc1cc2c(o1)c(C(=O)NCCC(C)C)cc1[nH]c(Nc3c(Cl)cncc3Cl)nc12.
What is the InChIKey of 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is ZQULTTQGHABYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c1-10(2)4-5-25-20(29)13-7-16-17(12-6-11(3)30-19(12)13)27-21(26-16)28-18-14(22)8-24-9-15(18)23/h6-10H,4-5H2,1-3H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide?
2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 446.34 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-N-(3-methylbutyl)-3H-furo[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).