(4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide

C16H15N5OS — CID 69049765

IUPAC(4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESN[C@@H]1CCSc2cc(C(=O)Nc3ccnc4[nH]ncc34)ccc21
InChIInChI=1S/C16H15N5OS/c17-12-4-6-23-14-7-9(1-2-10(12)14)16(22)20-13-3-5-18-15-11(13)8-19-21-15/h1-3,5,7-8,12H,4,6,17H2,(H2,18,19,20,21,22)/t12-/m1/s1
InChIKeyRTQVRFAJUMLCBZ-GFCCVEGCSA-N
MW325.40 g/mol
LogP2.71
Rot. Bonds2

About (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide

(4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide (PubChem CID 69049765) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide.

Molecular Properties

Compound Name(4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
PubChem CID69049765
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name(4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESN[C@@H]1CCSc2cc(C(=O)Nc3ccnc4[nH]ncc34)ccc21
InChIInChI=1S/C16H15N5OS/c17-12-4-6-23-14-7-9(1-2-10(12)14)16(22)20-13-3-5-18-15-11(13)8-19-21-15/h1-3,5,7-8,12H,4,6,17H2,(H2,18,19,20,21,22)/t12-/m1/s1
InChIKeyRTQVRFAJUMLCBZ-GFCCVEGCSA-N
XLogP2.71
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The IUPAC name of (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide (CID 69049765) is (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide.
What is the SMILES notation for (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The canonical SMILES for (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide is N[C@@H]1CCSc2cc(C(=O)Nc3ccnc4[nH]ncc34)ccc21.
What is the InChIKey of (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The InChIKey is RTQVRFAJUMLCBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15N5OS/c17-12-4-6-23-14-7-9(1-2-10(12)14)16(22)20-13-3-5-18-15-11(13)8-19-21-15/h1-3,5,7-8,12H,4,6,17H2,(H2,18,19,20,21,22)/t12-/m1/s1.
What are the key properties of (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
(4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide is sourced from PubChem (CID 69049765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).