1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride

C19H31Cl2N5O2 — CID 154901743

IUPAC1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride
SMILESCOCC(=O)N1CCCN(c2cc(C3CC(N)C3)nc(C3CC3)n2)CC1.Cl.Cl
InChIInChI=1S/C19H29N5O2.2ClH/c1-26-12-18(25)24-6-2-5-23(7-8-24)17-11-16(14-9-15(20)10-14)21-19(22-17)13-3-4-13;;/h11,13-15H,2-10,12,20H2,1H3;2*1H
InChIKeyUZXKVNVOMYIJHQ-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.09
Rot. Bonds5

About 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride

1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride (PubChem CID 154901743) has the molecular formula C19H31Cl2N5O2 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride
PubChem CID154901743
Molecular FormulaC19H31Cl2N5O2
Molecular Weight432.40 g/mol
Exact Mass431.19
IUPAC Name1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride
SMILESCOCC(=O)N1CCCN(c2cc(C3CC(N)C3)nc(C3CC3)n2)CC1.Cl.Cl
InChIInChI=1S/C19H29N5O2.2ClH/c1-26-12-18(25)24-6-2-5-23(7-8-24)17-11-16(14-9-15(20)10-14)21-19(22-17)13-3-4-13;;/h11,13-15H,2-10,12,20H2,1H3;2*1H
InChIKeyUZXKVNVOMYIJHQ-UHFFFAOYSA-N
XLogP2.09
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(methoxymethyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154902523
4-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide;dihydrochloride
CID 154902331
[1-[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 91787107
2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343340
4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 91798018
3-[2-(methoxymethyl)-6-(4-pyridin-4-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine
CID 91782421
2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053948
3-[2-(methoxymethyl)-6-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine
CID 91766574
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]piperazin-1-yl]-2-methoxyethanone
CID 133283460
[1-[6-(3-aminocyclobutyl)pyrimidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone;dihydrochloride
CID 154902521
4-[6-(3-aminocyclobutyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide;dihydrochloride
CID 154902625
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride?
The IUPAC name of 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride (CID 154901743) is 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride?
The canonical SMILES for 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride is COCC(=O)N1CCCN(c2cc(C3CC(N)C3)nc(C3CC3)n2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride?
The InChIKey is UZXKVNVOMYIJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.2ClH/c1-26-12-18(25)24-6-2-5-23(7-8-24)17-11-16(14-9-15(20)10-14)21-19(22-17)13-3-4-13;;/h11,13-15H,2-10,12,20H2,1H3;2*1H.
What are the key properties of 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride?
1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride has a molecular weight of 432.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride is sourced from PubChem (CID 154901743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).