(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride

C18H25Cl2N5OS — CID 119884643

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C18H23N5OS.2ClH/c19-15-12-2-1-11(9-12)14(15)18(24)23-6-4-22(5-7-23)17-16-13(3-8-25-16)20-10-21-17;;/h3,8,10-12,14-15H,1-2,4-7,9,19H2;2*1H
InChIKeyDVJUDUGNENSIRQ-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.56
Rot. Bonds2

About (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride

(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 119884643) has the molecular formula C18H25Cl2N5OS and a molecular weight of 430.41 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID119884643
Molecular FormulaC18H25Cl2N5OS
Molecular Weight430.41 g/mol
Exact Mass429.12
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C18H23N5OS.2ClH/c19-15-12-2-1-11(9-12)14(15)18(24)23-6-4-22(5-7-23)17-16-13(3-8-25-16)20-10-21-17;;/h3,8,10-12,14-15H,1-2,4-7,9,19H2;2*1H
InChIKeyDVJUDUGNENSIRQ-UHFFFAOYSA-N
XLogP2.56
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride (CID 119884643) is (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride is Cl.Cl.NC1C2CCC(C2)C1C(=O)N1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is DVJUDUGNENSIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS.2ClH/c19-15-12-2-1-11(9-12)14(15)18(24)23-6-4-22(5-7-23)17-16-13(3-8-25-16)20-10-21-17;;/h3,8,10-12,14-15H,1-2,4-7,9,19H2;2*1H.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 430.41 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119884643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).