4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

C18H18N6OS — CID 59130315

IUPAC4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1cc2nc(NCC3CCCO3)nc(Nc3ccc4[nH]ncc4c3)c2s1
InChIInChI=1S/C18H18N6OS/c1-2-13(25-6-1)10-19-18-22-15-5-7-26-16(15)17(23-18)21-12-3-4-14-11(8-12)9-20-24-14/h3-5,7-9,13H,1-2,6,10H2,(H,20,24)(H2,19,21,22,23)
InChIKeyKQTXKBCQYMSBRK-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.90
Rot. Bonds5

About 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130315) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130315
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1cc2nc(NCC3CCCO3)nc(Nc3ccc4[nH]ncc4c3)c2s1
InChIInChI=1S/C18H18N6OS/c1-2-13(25-6-1)10-19-18-22-15-5-7-26-16(15)17(23-18)21-12-3-4-14-11(8-12)9-20-24-14/h3-5,7-9,13H,1-2,6,10H2,(H,20,24)(H2,19,21,22,23)
InChIKeyKQTXKBCQYMSBRK-UHFFFAOYSA-N
XLogP3.90
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130315) is 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine is c1cc2nc(NCC3CCCO3)nc(Nc3ccc4[nH]ncc4c3)c2s1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is KQTXKBCQYMSBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-2-13(25-6-1)10-19-18-22-15-5-7-26-16(15)17(23-18)21-12-3-4-14-11(8-12)9-20-24-14/h3-5,7-9,13H,1-2,6,10H2,(H,20,24)(H2,19,21,22,23).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 366.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-(oxolan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).