[4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone

C26H28N6O2S — CID 143300611

IUPAC[4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone
SMILESCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NCCCO)nc2s1
InChIInChI=1S/C26H28N6O2S/c1-18-16-21-23(29-26(27-10-5-15-33)30-24(21)35-18)31-11-13-32(14-12-31)25(34)22-9-8-20(17-28-22)19-6-3-2-4-7-19/h2-4,6-9,16-17,33H,5,10-15H2,1H3,(H,27,29,30)
InChIKeyPYAKCDFKWNOQJI-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.82
Rot. Bonds7

About [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone

[4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone (PubChem CID 143300611) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone
PubChem CID143300611
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name[4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone
SMILESCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NCCCO)nc2s1
InChIInChI=1S/C26H28N6O2S/c1-18-16-21-23(29-26(27-10-5-15-33)30-24(21)35-18)31-11-13-32(14-12-31)25(34)22-9-8-20(17-28-22)19-6-3-2-4-7-19/h2-4,6-9,16-17,33H,5,10-15H2,1H3,(H,27,29,30)
InChIKeyPYAKCDFKWNOQJI-UHFFFAOYSA-N
XLogP3.82
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone
CID 59777484
1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950156
1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
CID 11950686
ethyl 4-(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 91965227
[4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 154053899
N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide
CID 162156720
[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69378148
6-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-propylthieno[2,3-d]pyrimidin-2-amine
CID 103326239
(5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone
CID 167843840
4-(azepan-1-yl)-N-ethyl-6-methylthieno[2,3-d]pyrimidin-2-amine
CID 103323872
3-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]propan-1-ol
CID 50947927
4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate
CID 158996481

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone?
The IUPAC name of [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone (CID 143300611) is [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone?
The canonical SMILES for [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone is Cc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NCCCO)nc2s1.
What is the InChIKey of [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone?
The InChIKey is PYAKCDFKWNOQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-18-16-21-23(29-26(27-10-5-15-33)30-24(21)35-18)31-11-13-32(14-12-31)25(34)22-9-8-20(17-28-22)19-6-3-2-4-7-19/h2-4,6-9,16-17,33H,5,10-15H2,1H3,(H,27,29,30).
What are the key properties of [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone?
[4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone has a molecular weight of 488.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone is sourced from PubChem (CID 143300611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).