4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine

C21H24N5OPS — CID 177381351

IUPAC4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCC1(CNc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CNC1
InChIInChI=1S/C21H24N5OPS/c1-21(10-22-11-21)12-24-20-25-15-7-8-29-19(15)18(26-20)14-9-23-17-13(14)5-4-6-16(17)28(2,3)27/h4-9,22-23H,10-12H2,1-3H3,(H,24,25,26)
InChIKeyKFIMNHWHBJDDKJ-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.11
Rot. Bonds5

About 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine

4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381351) has the molecular formula C21H24N5OPS and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381351
Molecular FormulaC21H24N5OPS
Molecular Weight425.50 g/mol
Exact Mass425.14
IUPAC Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCC1(CNc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CNC1
InChIInChI=1S/C21H24N5OPS/c1-21(10-22-11-21)12-24-20-25-15-7-8-29-19(15)18(26-20)14-9-23-17-13(14)5-4-6-16(17)28(2,3)27/h4-9,22-23H,10-12H2,1-3H3,(H,24,25,26)
InChIKeyKFIMNHWHBJDDKJ-UHFFFAOYSA-N
XLogP4.11
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1H-Indol-5-yl)-(6-thiophen-2-yl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382853
4-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 137661231
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine
CID 164627693
(1H-Indol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 9884465
(3-Methyl-1H-indol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382736
[6-(4-Aminomethyl-phenyl)-thieno[3,2-d]pyrimidin-4-yl]-(1H-indol-5-yl)-amine
CID 18382775
(2-Methyl-1H-indol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382784
N-(1H-Indol-5-yl)thieno[3,2-d]pyrimidin-4-amine
CID 18382956
N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]-1,3-thiazol-2-amine
CID 5066771
{6-[4-(2-Dimethylamino-ethyl)-phenyl]-thieno[3,2-d]pyrimidin-4-yl}-(1H-indol-5-yl)-amine
CID 44316957
N-(thiophen-2-ylmethyl)-5H-pyrido[4,3-b]indol-1-amine
CID 44580519
N-(4-(3H-imidazo[4,5-c]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883085

Frequently Asked Questions

What is the IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine (CID 177381351) is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine is CC1(CNc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CNC1.
What is the InChIKey of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is KFIMNHWHBJDDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N5OPS/c1-21(10-22-11-21)12-24-20-25-15-7-8-29-19(15)18(26-20)14-9-23-17-13(14)5-4-6-16(17)28(2,3)27/h4-9,22-23H,10-12H2,1-3H3,(H,24,25,26).
What are the key properties of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine?
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 425.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).