4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine

C22H26N5OPS — CID 177381349

IUPAC4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESC[C@@H]1CC[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIInChI=1S/C22H26N5OPS/c1-13-7-8-14(11-23-13)25-22-26-17-9-10-30-21(17)20(27-22)16-12-24-19-15(16)5-4-6-18(19)29(2,3)28/h4-6,9-10,12-14,23-24H,7-8,11H2,1-3H3,(H,25,26,27)/t13-,14+/m1/s1
InChIKeyPDKCCNVCSBISEP-KGLIPLIRSA-N
MW439.53 g/mol
LogP4.64
Rot. Bonds4

About 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine

4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381349) has the molecular formula C22H26N5OPS and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381349
Molecular FormulaC22H26N5OPS
Molecular Weight439.53 g/mol
Exact Mass439.16
IUPAC Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESC[C@@H]1CC[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIInChI=1S/C22H26N5OPS/c1-13-7-8-14(11-23-13)25-22-26-17-9-10-30-21(17)20(27-22)16-12-24-19-15(16)5-4-6-18(19)29(2,3)28/h4-6,9-10,12-14,23-24H,7-8,11H2,1-3H3,(H,25,26,27)/t13-,14+/m1/s1
InChIKeyPDKCCNVCSBISEP-KGLIPLIRSA-N
XLogP4.64
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.64
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,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (CID 177381349) is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is C[C@@H]1CC[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,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is PDKCCNVCSBISEP-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H26N5OPS/c1-13-7-8-14(11-23-13)25-22-26-17-9-10-30-21(17)20(27-22)16-12-24-19-15(16)5-4-6-18(19)29(2,3)28/h4-6,9-10,12-14,23-24H,7-8,11H2,1-3H3,(H,25,26,27)/t13-,14+/m1/s1.
What are the key properties of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 439.53 g/mol, XLogP of 4.64, 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,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).