1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C18H21N7OS — CID 122470516

IUPAC1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2nc(Nc3cnn(C)c3)nc3ccsc23)CC1
InChIInChI=1S/C18H21N7OS/c1-3-15(26)25-7-4-12(5-8-25)20-17-16-14(6-9-27-16)22-18(23-17)21-13-10-19-24(2)11-13/h3,6,9-12H,1,4-5,7-8H2,2H3,(H2,20,21,22,23)
InChIKeyQDLNXKIURFYNIW-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122470516) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID122470516
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2nc(Nc3cnn(C)c3)nc3ccsc23)CC1
InChIInChI=1S/C18H21N7OS/c1-3-15(26)25-7-4-12(5-8-25)20-17-16-14(6-9-27-16)22-18(23-17)21-13-10-19-24(2)11-13/h3,6,9-12H,1,4-5,7-8H2,2H3,(H2,20,21,22,23)
InChIKeyQDLNXKIURFYNIW-UHFFFAOYSA-N
XLogP2.76
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122470523
1-[3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122447739
1-[(3R)-3-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 122470528
1-[(3R)-3-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470531
1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470541
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470505
2-[4-[[4-(cyclohexylamino)thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 155348465
1-[(3R)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470526
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
4-[[2-[(1-pyridin-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 135128165
1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 149457534
1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 157426035

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 122470516) is 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2nc(Nc3cnn(C)c3)nc3ccsc23)CC1.
What is the InChIKey of 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QDLNXKIURFYNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-3-15(26)25-7-4-12(5-8-25)20-17-16-14(6-9-27-16)22-18(23-17)21-13-10-19-24(2)11-13/h3,6,9-12H,1,4-5,7-8H2,2H3,(H2,20,21,22,23).
What are the key properties of 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 383.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).