N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C19H18N6S — CID 55680635

IUPACN-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cnc(-n2cccn2)c(CNc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C19H18N6S/c1-2-7-15-14(6-1)16-17(22-12-23-19(16)26-15)21-11-13-5-3-8-20-18(13)25-10-4-9-24-25/h3-5,8-10,12H,1-2,6-7,11H2,(H,21,22,23)
InChIKeyBHNSVAWYBMTOKU-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.76
Rot. Bonds4

About N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 55680635) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID55680635
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC NameN-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cnc(-n2cccn2)c(CNc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C19H18N6S/c1-2-7-15-14(6-1)16-17(22-12-23-19(16)26-15)21-11-13-5-3-8-20-18(13)25-10-4-9-24-25/h3-5,8-10,12H,1-2,6-7,11H2,(H,21,22,23)
InChIKeyBHNSVAWYBMTOKU-UHFFFAOYSA-N
XLogP3.76
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 55680635) is N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1cnc(-n2cccn2)c(CNc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BHNSVAWYBMTOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-2-7-15-14(6-1)16-17(22-12-23-19(16)26-15)21-11-13-5-3-8-20-18(13)25-10-4-9-24-25/h3-5,8-10,12H,1-2,6-7,11H2,(H,21,22,23).
What are the key properties of N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 362.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 55680635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).