N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide

C27H23N5O3 — CID 142175186

IUPACN-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cccc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)CC#C
InChIInChI=1S/C27H23N5O3/c1-5-16-32(3)25(28)19-11-13-20(14-12-19)26(33)31-24-21(8-7-9-22(24)35-4)27(34)30-23-15-10-18(6-2)17-29-23/h1-2,7-15,17,28H,16H2,3-4H3,(H,31,33)(H,29,30,34)/b28-25-
InChIKeyPWOFTCNIBIJKIM-FVDSYPCUSA-N
MW465.51 g/mol
LogP3.47
Rot. Bonds7

About N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide

N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 142175186) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID142175186
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC NameN-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cccc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)CC#C
InChIInChI=1S/C27H23N5O3/c1-5-16-32(3)25(28)19-11-13-20(14-12-19)26(33)31-24-21(8-7-9-22(24)35-4)27(34)30-23-15-10-18(6-2)17-29-23/h1-2,7-15,17,28H,16H2,3-4H3,(H,31,33)(H,29,30,34)/b28-25-
InChIKeyPWOFTCNIBIJKIM-FVDSYPCUSA-N
XLogP3.47
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 10140051
2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020955
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
CID 142175077
2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020941
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
CID 59020945
1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
CID 10281147
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
CID 59020919
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
N-(5-cyano-2-pyridinyl)-2,6-dimethoxybenzamide
CID 62354736
5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020824
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603

Frequently Asked Questions

What is the IUPAC name of N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide (CID 142175186) is N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cccc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)CC#C.
What is the InChIKey of N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is PWOFTCNIBIJKIM-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-5-16-32(3)25(28)19-11-13-20(14-12-19)26(33)31-24-21(8-7-9-22(24)35-4)27(34)30-23-15-10-18(6-2)17-29-23/h1-2,7-15,17,28H,16H2,3-4H3,(H,31,33)(H,29,30,34)/b28-25-.
What are the key properties of N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide?
N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 465.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 142175186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).