4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine

C21H24N5OPS — CID 177381350

IUPAC4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESC[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIInChI=1S/C21H24N5OPS/c1-12-9-13(10-22-12)24-21-25-16-7-8-29-20(16)19(26-21)15-11-23-18-14(15)5-4-6-17(18)28(2,3)27/h4-8,11-13,22-23H,9-10H2,1-3H3,(H,24,25,26)/t12-,13+/m1/s1
InChIKeyOLRSTHYDWBSQFT-OLZOCXBDSA-N
MW425.50 g/mol
LogP4.25
Rot. Bonds4

About 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine

4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381350) 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-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381350
Molecular FormulaC21H24N5OPS
Molecular Weight425.50 g/mol
Exact Mass425.14
IUPAC Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESC[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIInChI=1S/C21H24N5OPS/c1-12-9-13(10-22-12)24-21-25-16-7-8-29-20(16)19(26-21)15-11-23-18-14(15)5-4-6-17(18)28(2,3)27/h4-8,11-13,22-23H,9-10H2,1-3H3,(H,24,25,26)/t12-,13+/m1/s1
InChIKeyOLRSTHYDWBSQFT-OLZOCXBDSA-N
XLogP4.25
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (CID 177381350) is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is C[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1.
What is the InChIKey of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is OLRSTHYDWBSQFT-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H24N5OPS/c1-12-9-13(10-22-12)24-21-25-16-7-8-29-20(16)19(26-21)15-11-23-18-14(15)5-4-6-17(18)28(2,3)27/h4-8,11-13,22-23H,9-10H2,1-3H3,(H,24,25,26)/t12-,13+/m1/s1.
What are the key properties of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 425.50 g/mol, XLogP of 4.25, 4 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-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).