1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea

C23H37N7O2 — CID 91421671

IUPAC1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea
SMILESC=C(C)NOCc1nc2c(N)nc(C)c(C)c2n1CCCCNC(=O)NC1CCCCC1
InChIInChI=1S/C23H37N7O2/c1-15(2)29-32-14-19-28-20-21(16(3)17(4)26-22(20)24)30(19)13-9-8-12-25-23(31)27-18-10-6-5-7-11-18/h18,29H,1,5-14H2,2-4H3,(H2,24,26)(H2,25,27,31)
InChIKeyGFYFTUJMYXKYSW-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.60
Rot. Bonds10

About 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea

1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea (PubChem CID 91421671) has the molecular formula C23H37N7O2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea
PubChem CID91421671
Molecular FormulaC23H37N7O2
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC Name1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea
SMILESC=C(C)NOCc1nc2c(N)nc(C)c(C)c2n1CCCCNC(=O)NC1CCCCC1
InChIInChI=1S/C23H37N7O2/c1-15(2)29-32-14-19-28-20-21(16(3)17(4)26-22(20)24)30(19)13-9-8-12-25-23(31)27-18-10-6-5-7-11-18/h18,29H,1,5-14H2,2-4H3,(H2,24,26)(H2,25,27,31)
InChIKeyGFYFTUJMYXKYSW-UHFFFAOYSA-N
XLogP3.60
TPSA119.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea (CID 91421671) is 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea is C=C(C)NOCc1nc2c(N)nc(C)c(C)c2n1CCCCNC(=O)NC1CCCCC1.
What is the InChIKey of 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea?
The InChIKey is GFYFTUJMYXKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2/c1-15(2)29-32-14-19-28-20-21(16(3)17(4)26-22(20)24)30(19)13-9-8-12-25-23(31)27-18-10-6-5-7-11-18/h18,29H,1,5-14H2,2-4H3,(H2,24,26)(H2,25,27,31).
What are the key properties of 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea?
1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea has a molecular weight of 443.60 g/mol, XLogP of 3.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea is sourced from PubChem (CID 91421671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).