N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide

C25H29N6OP — CID 143254649

IUPACN-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide
SMILESCN(C)Cc1ccc(-c2nc3ccc(NC(=O)C4=CPC(N5CCCC5)C=C4)cc3[nH]2)cn1
InChIInChI=1S/C25H29N6OP/c1-30(2)15-20-7-5-17(14-26-20)24-28-21-9-8-19(13-22(21)29-24)27-25(32)18-6-10-23(33-16-18)31-11-3-4-12-31/h5-10,13-14,16,23,33H,3-4,11-12,15H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyGHFHWBDKADZSSL-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.18
Rot. Bonds6

About N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide

N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide (PubChem CID 143254649) has the molecular formula C25H29N6OP and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide
PubChem CID143254649
Molecular FormulaC25H29N6OP
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC NameN-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide
SMILESCN(C)Cc1ccc(-c2nc3ccc(NC(=O)C4=CPC(N5CCCC5)C=C4)cc3[nH]2)cn1
InChIInChI=1S/C25H29N6OP/c1-30(2)15-20-7-5-17(14-26-20)24-28-21-9-8-19(13-22(21)29-24)27-25(32)18-6-10-23(33-16-18)31-11-3-4-12-31/h5-10,13-14,16,23,33H,3-4,11-12,15H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyGHFHWBDKADZSSL-UHFFFAOYSA-N
XLogP4.18
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 143254630
1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea
CID 138648973
[4-[[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]chloranium
CID 142812894
acetic acid;N-[4-[6-(cyclopropanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 138393444
2-(4-ethylpiperazin-1-yl)-N-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]acetamide
CID 56673048
N-cyclooctyl-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 142169240
4-hydroxy-N-[4-[6-[(4-hydroxycyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]cyclohexane-1-carboxamide
CID 10140436
N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]-3,4,5-trimethoxybenzamide
CID 20694954
methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 3568302
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]piperidine-3-carboxamide;dihydrochloride
CID 119854445

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide?
The IUPAC name of N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide (CID 143254649) is N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide.
What is the SMILES notation for N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide?
The canonical SMILES for N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide is CN(C)Cc1ccc(-c2nc3ccc(NC(=O)C4=CPC(N5CCCC5)C=C4)cc3[nH]2)cn1.
What is the InChIKey of N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide?
The InChIKey is GHFHWBDKADZSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N6OP/c1-30(2)15-20-7-5-17(14-26-20)24-28-21-9-8-19(13-22(21)29-24)27-25(32)18-6-10-23(33-16-18)31-11-3-4-12-31/h5-10,13-14,16,23,33H,3-4,11-12,15H2,1-2H3,(H,27,32)(H,28,29).
What are the key properties of N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide?
N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-2-pyrrolidin-1-yl-1,2-dihydrophosphinine-5-carboxamide is sourced from PubChem (CID 143254649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).