N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

C22H28N6S — CID 133313013

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCN(C)Cc1nc(NC2CCC3NNCC3C2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C22H28N6S/c1-28(2)12-19-25-21(24-16-8-9-18-15(10-16)11-23-27-18)20-17(13-29-22(20)26-19)14-6-4-3-5-7-14/h3-7,13,15-16,18,23,27H,8-12H2,1-2H3,(H,24,25,26)
InChIKeyYTEZNAYMSONXAK-UHFFFAOYSA-N
MW408.58 g/mol
LogP3.48
Rot. Bonds5

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 133313013) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID133313013
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCN(C)Cc1nc(NC2CCC3NNCC3C2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C22H28N6S/c1-28(2)12-19-25-21(24-16-8-9-18-15(10-16)11-23-27-18)20-17(13-29-22(20)26-19)14-6-4-3-5-7-14/h3-7,13,15-16,18,23,27H,8-12H2,1-2H3,(H,24,25,26)
InChIKeyYTEZNAYMSONXAK-UHFFFAOYSA-N
XLogP3.48
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 133313013) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is CN(C)Cc1nc(NC2CCC3NNCC3C2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YTEZNAYMSONXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6S/c1-28(2)12-19-25-21(24-16-8-9-18-15(10-16)11-23-27-18)20-17(13-29-22(20)26-19)14-6-4-3-5-7-14/h3-7,13,15-16,18,23,27H,8-12H2,1-2H3,(H,24,25,26).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 408.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133313013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).