4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C28H26N8S — CID 10239247

IUPAC4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccn(C2CCN(c3ccc(Nc4nc(Nc5ccc6[nH]ncc6c5)c5sccc5n4)cc3)CC2)c1
InChIInChI=1S/C28H26N8S/c1-2-13-35(12-1)23-9-14-36(15-10-23)22-6-3-20(4-7-22)31-28-32-25-11-16-37-26(25)27(33-28)30-21-5-8-24-19(17-21)18-29-34-24/h1-8,11-13,16-18,23H,9-10,14-15H2,(H,29,34)(H2,30,31,32,33)
InChIKeyJZNJTTNDMBGBQZ-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.70
Rot. Bonds6

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

4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10239247) has the molecular formula C28H26N8S and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10239247
Molecular FormulaC28H26N8S
Molecular Weight506.64 g/mol
Exact Mass506.20
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccn(C2CCN(c3ccc(Nc4nc(Nc5ccc6[nH]ncc6c5)c5sccc5n4)cc3)CC2)c1
InChIInChI=1S/C28H26N8S/c1-2-13-35(12-1)23-9-14-36(15-10-23)22-6-3-20(4-7-22)31-28-32-25-11-16-37-26(25)27(33-28)30-21-5-8-24-19(17-21)18-29-34-24/h1-8,11-13,16-18,23H,9-10,14-15H2,(H,29,34)(H2,30,31,32,33)
InChIKeyJZNJTTNDMBGBQZ-UHFFFAOYSA-N
XLogP6.70
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 10239247) is 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is c1ccn(C2CCN(c3ccc(Nc4nc(Nc5ccc6[nH]ncc6c5)c5sccc5n4)cc3)CC2)c1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is JZNJTTNDMBGBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8S/c1-2-13-35(12-1)23-9-14-36(15-10-23)22-6-3-20(4-7-22)31-28-32-25-11-16-37-26(25)27(33-28)30-21-5-8-24-19(17-21)18-29-34-24/h1-8,11-13,16-18,23H,9-10,14-15H2,(H,29,34)(H2,30,31,32,33).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 506.64 g/mol, XLogP of 6.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10239247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).