N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine

C18H22N6S — CID 56902001

IUPACN,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine
SMILESCN(C)Cc1cc2n(n1)CCN(Cc1cnc(-c3cccs3)nc1)C2
InChIInChI=1S/C18H22N6S/c1-22(2)12-15-8-16-13-23(5-6-24(16)21-15)11-14-9-19-18(20-10-14)17-4-3-7-25-17/h3-4,7-10H,5-6,11-13H2,1-2H3
InChIKeyBNQCOXKRQYZFJN-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.48
Rot. Bonds5

About N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine

N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine (PubChem CID 56902001) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine
PubChem CID56902001
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC NameN,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine
SMILESCN(C)Cc1cc2n(n1)CCN(Cc1cnc(-c3cccs3)nc1)C2
InChIInChI=1S/C18H22N6S/c1-22(2)12-15-8-16-13-23(5-6-24(16)21-15)11-14-9-19-18(20-10-14)17-4-3-7-25-17/h3-4,7-10H,5-6,11-13H2,1-2H3
InChIKeyBNQCOXKRQYZFJN-UHFFFAOYSA-N
XLogP2.48
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine (CID 56902001) is N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine is CN(C)Cc1cc2n(n1)CCN(Cc1cnc(-c3cccs3)nc1)C2.
What is the InChIKey of N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine?
The InChIKey is BNQCOXKRQYZFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-22(2)12-15-8-16-13-23(5-6-24(16)21-15)11-14-9-19-18(20-10-14)17-4-3-7-25-17/h3-4,7-10H,5-6,11-13H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine?
N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine has a molecular weight of 354.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanamine is sourced from PubChem (CID 56902001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).