6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide

C26H25N9OS — CID 146047688

IUPAC6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
SMILESO=C(Nc1ccnnc1)c1cc2ccc(-c3nc(NC4CCC5NNCC5C4)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C26H25N9OS/c36-26(31-18-5-7-27-28-13-18)22-10-14-1-2-15(11-21(14)32-22)24-33-20-6-8-37-23(20)25(34-24)30-17-3-4-19-16(9-17)12-29-35-19/h1-2,5-8,10-11,13,16-17,19,29,32,35H,3-4,9,12H2,(H,27,31,36)(H,30,33,34)
InChIKeyPNADOBCUWCKCDR-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.94
Rot. Bonds5

About 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide

6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide (PubChem CID 146047688) has the molecular formula C26H25N9OS and a molecular weight of 511.62 g/mol. Its IUPAC name is 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
PubChem CID146047688
Molecular FormulaC26H25N9OS
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
SMILESO=C(Nc1ccnnc1)c1cc2ccc(-c3nc(NC4CCC5NNCC5C4)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C26H25N9OS/c36-26(31-18-5-7-27-28-13-18)22-10-14-1-2-15(11-21(14)32-22)24-33-20-6-8-37-23(20)25(34-24)30-17-3-4-19-16(9-17)12-29-35-19/h1-2,5-8,10-11,13,16-17,19,29,32,35H,3-4,9,12H2,(H,27,31,36)(H,30,33,34)
InChIKeyPNADOBCUWCKCDR-UHFFFAOYSA-N
XLogP3.94
TPSA132.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide (CID 146047688) is 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide is O=C(Nc1ccnnc1)c1cc2ccc(-c3nc(NC4CCC5NNCC5C4)c4sccc4n3)cc2[nH]1.
What is the InChIKey of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide?
The InChIKey is PNADOBCUWCKCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9OS/c36-26(31-18-5-7-27-28-13-18)22-10-14-1-2-15(11-21(14)32-22)24-33-20-6-8-37-23(20)25(34-24)30-17-3-4-19-16(9-17)12-29-35-19/h1-2,5-8,10-11,13,16-17,19,29,32,35H,3-4,9,12H2,(H,27,31,36)(H,30,33,34).
What are the key properties of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide?
6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 3.94, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 146047688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).