1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea

C26H25N5OS — CID 174495259

IUPAC1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea
SMILESCCCC#Cc1cnc(N)c2c(-c3ccc(N(C(N)=O)c4cccc(CN)c4)cc3)csc12
InChIInChI=1S/C26H25N5OS/c1-2-3-4-7-19-15-30-25(28)23-22(16-33-24(19)23)18-9-11-20(12-10-18)31(26(29)32)21-8-5-6-17(13-21)14-27/h5-6,8-13,15-16H,2-3,14,27H2,1H3,(H2,28,30)(H2,29,32)
InChIKeyKRAWMFFZSJYXDV-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.37
Rot. Bonds5

About 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea

1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea (PubChem CID 174495259) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea
PubChem CID174495259
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea
SMILESCCCC#Cc1cnc(N)c2c(-c3ccc(N(C(N)=O)c4cccc(CN)c4)cc3)csc12
InChIInChI=1S/C26H25N5OS/c1-2-3-4-7-19-15-30-25(28)23-22(16-33-24(19)23)18-9-11-20(12-10-18)31(26(29)32)21-8-5-6-17(13-21)14-27/h5-6,8-13,15-16H,2-3,14,27H2,1H3,(H2,28,30)(H2,29,32)
InChIKeyKRAWMFFZSJYXDV-UHFFFAOYSA-N
XLogP5.37
TPSA111.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea
CID 174509720
1-[4-[4-amino-7-(2-methoxypyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-1-(3-chlorophenyl)urea
CID 174509710
1-[4-(4-amino-7-thiophen-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-1-(3-fluorophenyl)urea
CID 174495323
1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea
CID 174509662
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
CID 150476831
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate
CID 18451440
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate
CID 18451439
3-(4-aminophenyl)-7-(3-ethylpent-1-ynyl)thieno[3,2-c]pyridin-4-amine
CID 174681399
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea
CID 174506991
3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 174495247
3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide
CID 174495206
7-(3-morpholin-4-ylprop-1-ynyl)-3-phenylthieno[3,2-c]pyridin-4-amine
CID 141322452

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea (CID 174495259) is 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea is CCCC#Cc1cnc(N)c2c(-c3ccc(N(C(N)=O)c4cccc(CN)c4)cc3)csc12.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea?
The InChIKey is KRAWMFFZSJYXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-2-3-4-7-19-15-30-25(28)23-22(16-33-24(19)23)18-9-11-20(12-10-18)31(26(29)32)21-8-5-6-17(13-21)14-27/h5-6,8-13,15-16H,2-3,14,27H2,1H3,(H2,28,30)(H2,29,32).
What are the key properties of 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea?
1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea has a molecular weight of 455.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-1-[4-(4-amino-7-pent-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 174495259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).