1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

C20H25N7OS — CID 122470520

IUPAC1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNc2nc(Nc3cnn(CCCC)c3)nc3ccsc23)C1
InChIInChI=1S/C20H25N7OS/c1-3-5-7-27-13-15(10-22-27)23-20-24-16-6-8-29-18(16)19(25-20)21-9-14-11-26(12-14)17(28)4-2/h4,6,8,10,13-14H,2-3,5,7,9,11-12H2,1H3,(H2,21,23,24,25)
InChIKeyVXVDHBPJGFXQLI-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.49
Rot. Bonds9

About 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 122470520) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID122470520
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNc2nc(Nc3cnn(CCCC)c3)nc3ccsc23)C1
InChIInChI=1S/C20H25N7OS/c1-3-5-7-27-13-15(10-22-27)23-20-24-16-6-8-29-18(16)19(25-20)21-9-14-11-26(12-14)17(28)4-2/h4,6,8,10,13-14H,2-3,5,7,9,11-12H2,1H3,(H2,21,23,24,25)
InChIKeyVXVDHBPJGFXQLI-UHFFFAOYSA-N
XLogP3.49
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 122470520) is 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCCC)c3)nc3ccsc23)C1.
What is the InChIKey of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is VXVDHBPJGFXQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-3-5-7-27-13-15(10-22-27)23-20-24-16-6-8-29-18(16)19(25-20)21-9-14-11-26(12-14)17(28)4-2/h4,6,8,10,13-14H,2-3,5,7,9,11-12H2,1H3,(H2,21,23,24,25).
What are the key properties of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 411.54 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).