N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine

C19H17N5O2S — CID 18460499

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1
InChIInChI=1S/C19H17N5O2S/c1-12-9-14-17(22-19(23-18(14)27-12)24-8-2-6-21-24)20-7-5-13-3-4-15-16(10-13)26-11-25-15/h2-4,6,8-10H,5,7,11H2,1H3,(H,20,22,23)
InChIKeyHSDGKLNNWCLECM-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.57
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460499) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460499
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1
InChIInChI=1S/C19H17N5O2S/c1-12-9-14-17(22-19(23-18(14)27-12)24-8-2-6-21-24)20-7-5-13-3-4-15-16(10-13)26-11-25-15/h2-4,6,8-10H,5,7,11H2,1H3,(H,20,22,23)
InChIKeyHSDGKLNNWCLECM-UHFFFAOYSA-N
XLogP3.57
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine (CID 18460499) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HSDGKLNNWCLECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-12-9-14-17(22-19(23-18(14)27-12)24-8-2-6-21-24)20-7-5-13-3-4-15-16(10-13)26-11-25-15/h2-4,6,8-10H,5,7,11H2,1H3,(H,20,22,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 379.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).