N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide

C24H20N10O3 — CID 139547378

IUPACN-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide
SMILESCn1cc(CN)c2c(=O)[nH]c(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21
InChIInChI=1S/C24H20N10O3/c1-34-9-14(8-25)19-20(34)30-24(31-21(19)36)29-18-7-13(3-5-16(18)28-11-35)23-33-32-22(37-23)12-2-4-15-17(6-12)27-10-26-15/h2-7,9-11H,8,25H2,1H3,(H,26,27)(H,28,35)(H2,29,30,31,36)
InChIKeyFJKBNSXJOQGYDN-UHFFFAOYSA-N
MW496.49 g/mol
LogP2.63
Rot. Bonds7

About N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide

N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide (PubChem CID 139547378) has the molecular formula C24H20N10O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide
PubChem CID139547378
Molecular FormulaC24H20N10O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC NameN-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide
SMILESCn1cc(CN)c2c(=O)[nH]c(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21
InChIInChI=1S/C24H20N10O3/c1-34-9-14(8-25)19-20(34)30-24(31-21(19)36)29-18-7-13(3-5-16(18)28-11-35)23-33-32-22(37-23)12-2-4-15-17(6-12)27-10-26-15/h2-7,9-11H,8,25H2,1H3,(H,26,27)(H,28,35)(H2,29,30,31,36)
InChIKeyFJKBNSXJOQGYDN-UHFFFAOYSA-N
XLogP2.63
TPSA185.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide?
The IUPAC name of N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide (CID 139547378) is N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide.
What is the SMILES notation for N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide?
The canonical SMILES for N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide is Cn1cc(CN)c2c(=O)[nH]c(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21.
What is the InChIKey of N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide?
The InChIKey is FJKBNSXJOQGYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N10O3/c1-34-9-14(8-25)19-20(34)30-24(31-21(19)36)29-18-7-13(3-5-16(18)28-11-35)23-33-32-22(37-23)12-2-4-15-17(6-12)27-10-26-15/h2-7,9-11H,8,25H2,1H3,(H,26,27)(H,28,35)(H2,29,30,31,36).
What are the key properties of N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide?
N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide has a molecular weight of 496.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(aminomethyl)-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide is sourced from PubChem (CID 139547378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).