N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C17H18N4S — CID 53498613

IUPACN-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1[nH]nc2ncc(CNC3CCSc4ccccc43)cc12
InChIInChI=1S/C17H18N4S/c1-11-14-8-12(10-19-17(14)21-20-11)9-18-15-6-7-22-16-5-3-2-4-13(15)16/h2-5,8,10,15,18H,6-7,9H2,1H3,(H,19,20,21)
InChIKeyTUBYJJIGEXHMOS-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.59
Rot. Bonds3

About N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 53498613) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID53498613
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC NameN-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1[nH]nc2ncc(CNC3CCSc4ccccc43)cc12
InChIInChI=1S/C17H18N4S/c1-11-14-8-12(10-19-17(14)21-20-11)9-18-15-6-7-22-16-5-3-2-4-13(15)16/h2-5,8,10,15,18H,6-7,9H2,1H3,(H,19,20,21)
InChIKeyTUBYJJIGEXHMOS-UHFFFAOYSA-N
XLogP3.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 53498613) is N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1[nH]nc2ncc(CNC3CCSc4ccccc43)cc12.
What is the InChIKey of N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is TUBYJJIGEXHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-11-14-8-12(10-19-17(14)21-20-11)9-18-15-6-7-22-16-5-3-2-4-13(15)16/h2-5,8,10,15,18H,6-7,9H2,1H3,(H,19,20,21).
What are the key properties of N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 310.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 53498613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).