N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine

C23H20N6S — CID 142265304

IUPACN-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESC1=CCC2=C(C=C1)CN(c1nc(Nc3ccc4[nH]ncc4c3)c3sccc3n1)CC2
InChIInChI=1S/C23H20N6S/c1-2-4-15-8-10-29(14-16(15)5-3-1)23-26-20-9-11-30-21(20)22(27-23)25-18-6-7-19-17(12-18)13-24-28-19/h1-3,5-7,9,11-13H,4,8,10,14H2,(H,24,28)(H,25,26,27)
InChIKeyZUMDHRXHVHOZAZ-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.33
Rot. Bonds3

About N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine

N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 142265304) has the molecular formula C23H20N6S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID142265304
Molecular FormulaC23H20N6S
Molecular Weight412.52 g/mol
Exact Mass412.15
IUPAC NameN-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESC1=CCC2=C(C=C1)CN(c1nc(Nc3ccc4[nH]ncc4c3)c3sccc3n1)CC2
InChIInChI=1S/C23H20N6S/c1-2-4-15-8-10-29(14-16(15)5-3-1)23-26-20-9-11-30-21(20)22(27-23)25-18-6-7-19-17(12-18)13-24-28-19/h1-3,5-7,9,11-13H,4,8,10,14H2,(H,24,28)(H,25,26,27)
InChIKeyZUMDHRXHVHOZAZ-UHFFFAOYSA-N
XLogP5.33
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine (CID 142265304) is N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine is C1=CCC2=C(C=C1)CN(c1nc(Nc3ccc4[nH]ncc4c3)c3sccc3n1)CC2.
What is the InChIKey of N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ZUMDHRXHVHOZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6S/c1-2-4-15-8-10-29(14-16(15)5-3-1)23-26-20-9-11-30-21(20)22(27-23)25-18-6-7-19-17(12-18)13-24-28-19/h1-3,5-7,9,11-13H,4,8,10,14H2,(H,24,28)(H,25,26,27).
What are the key properties of N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine?
N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 412.52 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-2-(1,3,4,5-tetrahydrocyclohepta[c]pyridin-2-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 142265304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).