(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid

C20H28N6O5 — CID 171321520

IUPAC(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid
SMILESO=C(c1cnc(C2CC2)nc1)N1CCCN(CCn2ccnc2)CC1.O=CO.O=CO
InChIInChI=1S/C18H24N6O.2CH2O2/c25-18(16-12-20-17(21-13-16)15-2-3-15)24-6-1-5-22(10-11-24)8-9-23-7-4-19-14-23;2*2-1-3/h4,7,12-15H,1-3,5-6,8-11H2;2*1H,(H,2,3)
InChIKeyPTENFCDZKHHXPI-UHFFFAOYSA-N
MW432.48 g/mol
LogP0.80
Rot. Bonds5

About (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid

(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 171321520) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID171321520
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid
SMILESO=C(c1cnc(C2CC2)nc1)N1CCCN(CCn2ccnc2)CC1.O=CO.O=CO
InChIInChI=1S/C18H24N6O.2CH2O2/c25-18(16-12-20-17(21-13-16)15-2-3-15)24-6-1-5-22(10-11-24)8-9-23-7-4-19-14-23;2*2-1-3/h4,7,12-15H,1-3,5-6,8-11H2;2*1H,(H,2,3)
InChIKeyPTENFCDZKHHXPI-UHFFFAOYSA-N
XLogP0.80
TPSA141.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone
CID 135106483
(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918673
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71788592
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 90533226
(2-cyclopropylpyrimidin-5-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone
CID 134704250
(3,4-difluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788576
(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533249
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone
CID 137340536
3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone
CID 137342171
formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 154919335
1-(2-pyrrolidin-1-ylethyl)imidazole
CID 19964498

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid (CID 171321520) is (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid is O=C(c1cnc(C2CC2)nc1)N1CCCN(CCn2ccnc2)CC1.O=CO.O=CO.
What is the InChIKey of (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is PTENFCDZKHHXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.2CH2O2/c25-18(16-12-20-17(21-13-16)15-2-3-15)24-6-1-5-22(10-11-24)8-9-23-7-4-19-14-23;2*2-1-3/h4,7,12-15H,1-3,5-6,8-11H2;2*1H,(H,2,3).
What are the key properties of (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid?
(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 432.48 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 171321520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).