N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride

C25H38Cl2N6O3S — CID 67628899

IUPACN-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride
SMILESCC1CCN(C(=O)CC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C2CN=C(N)NC2)CC1.Cl.Cl
InChIInChI=1S/C25H36N6O3S.2ClH/c1-17-10-12-31(13-11-17)24(32)14-21(18-15-27-25(26)28-16-18)29-35(33,34)23-9-5-6-19-20(23)7-4-8-22(19)30(2)3;;/h4-9,17-18,21,29H,10-16H2,1-3H3,(H3,26,27,28);2*1H
InChIKeyQMVYEUJOXFJBGY-UHFFFAOYSA-N
MW573.59 g/mol
LogP2.58
Rot. Bonds7

About N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride

N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride (PubChem CID 67628899) has the molecular formula C25H38Cl2N6O3S and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride
PubChem CID67628899
Molecular FormulaC25H38Cl2N6O3S
Molecular Weight573.59 g/mol
Exact Mass572.21
IUPAC NameN-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride
SMILESCC1CCN(C(=O)CC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C2CN=C(N)NC2)CC1.Cl.Cl
InChIInChI=1S/C25H36N6O3S.2ClH/c1-17-10-12-31(13-11-17)24(32)14-21(18-15-27-25(26)28-16-18)29-35(33,34)23-9-5-6-19-20(23)7-4-8-22(19)30(2)3;;/h4-9,17-18,21,29H,10-16H2,1-3H3,(H3,26,27,28);2*1H
InChIKeyQMVYEUJOXFJBGY-UHFFFAOYSA-N
XLogP2.58
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.59
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride?
The IUPAC name of N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride (CID 67628899) is N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride?
The canonical SMILES for N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride is CC1CCN(C(=O)CC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C2CN=C(N)NC2)CC1.Cl.Cl.
What is the InChIKey of N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride?
The InChIKey is QMVYEUJOXFJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3S.2ClH/c1-17-10-12-31(13-11-17)24(32)14-21(18-15-27-25(26)28-16-18)29-35(33,34)23-9-5-6-19-20(23)7-4-8-22(19)30(2)3;;/h4-9,17-18,21,29H,10-16H2,1-3H3,(H3,26,27,28);2*1H.
What are the key properties of N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride?
N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride has a molecular weight of 573.59 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5-(dimethylamino)naphthalene-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 67628899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).