N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide

C25H26N8O3 — CID 123229665

IUPACN-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide
SMILES[H]/N=C(\C(=O)Nc1cnccc1NC(=O)C1CC1)c1cc(-c2cncc(NC(=O)N(C)C)c2)ccc1N
InChIInChI=1S/C25H26N8O3/c1-33(2)25(36)30-17-9-16(11-29-12-17)15-5-6-19(26)18(10-15)22(27)24(35)32-21-13-28-8-7-20(21)31-23(34)14-3-4-14/h5-14,27H,3-4,26H2,1-2H3,(H,30,36)(H,32,35)(H,28,31,34)/b27-22-
InChIKeyBGUMSIKRZNSOGF-QYQHSDTDSA-N
MW486.54 g/mol
LogP3.17
Rot. Bonds7

About N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide

N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 123229665) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID123229665
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC NameN-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide
SMILES[H]/N=C(\C(=O)Nc1cnccc1NC(=O)C1CC1)c1cc(-c2cncc(NC(=O)N(C)C)c2)ccc1N
InChIInChI=1S/C25H26N8O3/c1-33(2)25(36)30-17-9-16(11-29-12-17)15-5-6-19(26)18(10-15)22(27)24(35)32-21-13-28-8-7-20(21)31-23(34)14-3-4-14/h5-14,27H,3-4,26H2,1-2H3,(H,30,36)(H,32,35)(H,28,31,34)/b27-22-
InChIKeyBGUMSIKRZNSOGF-QYQHSDTDSA-N
XLogP3.17
TPSA166.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide (CID 123229665) is N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide is [H]/N=C(\C(=O)Nc1cnccc1NC(=O)C1CC1)c1cc(-c2cncc(NC(=O)N(C)C)c2)ccc1N.
What is the InChIKey of N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is BGUMSIKRZNSOGF-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-33(2)25(36)30-17-9-16(11-29-12-17)15-5-6-19(26)18(10-15)22(27)24(35)32-21-13-28-8-7-20(21)31-23(34)14-3-4-14/h5-14,27H,3-4,26H2,1-2H3,(H,30,36)(H,32,35)(H,28,31,34)/b27-22-.
What are the key properties of N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide?
N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 486.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 123229665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).