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

C22H26N5OPS — CID 177381348

IUPAC4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCc1cc2nc(N[C@H]3CCCNC3)nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c2s1
InChIInChI=1S/C22H26N5OPS/c1-13-10-17-21(30-13)20(27-22(26-17)25-14-6-5-9-23-11-14)16-12-24-19-15(16)7-4-8-18(19)29(2,3)28/h4,7-8,10,12,14,23-24H,5-6,9,11H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyJCLKCMQLQWRZNM-AWEZNQCLSA-N
MW439.53 g/mol
LogP4.56
Rot. Bonds4

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

4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381348) 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)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381348
Molecular FormulaC22H26N5OPS
Molecular Weight439.53 g/mol
Exact Mass439.16
IUPAC Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCc1cc2nc(N[C@H]3CCCNC3)nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c2s1
InChIInChI=1S/C22H26N5OPS/c1-13-10-17-21(30-13)20(27-22(26-17)25-14-6-5-9-23-11-14)16-12-24-19-15(16)7-4-8-18(19)29(2,3)28/h4,7-8,10,12,14,23-24H,5-6,9,11H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyJCLKCMQLQWRZNM-AWEZNQCLSA-N
XLogP4.56
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 ≤ 54.56
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

4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381336
1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone
CID 162662638
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
CID 177381351
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
5-ethyl-4-(5-methyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 162663968
(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 170316672
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 167145218
5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 162667587

Frequently Asked Questions

What is the IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (CID 177381348) is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is Cc1cc2nc(N[C@H]3CCCNC3)nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c2s1.
What is the InChIKey of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is JCLKCMQLQWRZNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N5OPS/c1-13-10-17-21(30-13)20(27-22(26-17)25-14-6-5-9-23-11-14)16-12-24-19-15(16)7-4-8-18(19)29(2,3)28/h4,7-8,10,12,14,23-24H,5-6,9,11H2,1-3H3,(H,25,26,27)/t14-/m0/s1.
What are the key properties of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 439.53 g/mol, XLogP of 4.56, 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)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).