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

C19H23N7OS — CID 122430846

IUPAC1-[3-[[[2-[(1-propan-2-ylpyrazol-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(C(C)C)c3)nc3ccsc23)C1
InChIInChI=1S/C19H23N7OS/c1-4-16(27)25-9-13(10-25)7-20-18-17-15(5-6-28-17)23-19(24-18)22-14-8-21-26(11-14)12(2)3/h4-6,8,11-13H,1,7,9-10H2,2-3H3,(H2,20,22,23,24)
InChIKeyYDCZCCSEDFWPIG-UHFFFAOYSA-N
MW397.51 g/mol
LogP3.27
Rot. Bonds7

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

1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 122430846) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID122430846
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name1-[3-[[[2-[(1-propan-2-ylpyrazol-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(C(C)C)c3)nc3ccsc23)C1
InChIInChI=1S/C19H23N7OS/c1-4-16(27)25-9-13(10-25)7-20-18-17-15(5-6-28-17)23-19(24-18)22-14-8-21-26(11-14)12(2)3/h4-6,8,11-13H,1,7,9-10H2,2-3H3,(H2,20,22,23,24)
InChIKeyYDCZCCSEDFWPIG-UHFFFAOYSA-N
XLogP3.27
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 122430846) is 1-[3-[[[2-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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(C(C)C)c3)nc3ccsc23)C1.
What is the InChIKey of 1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is YDCZCCSEDFWPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-4-16(27)25-9-13(10-25)7-20-18-17-15(5-6-28-17)23-19(24-18)22-14-8-21-26(11-14)12(2)3/h4-6,8,11-13H,1,7,9-10H2,2-3H3,(H2,20,22,23,24).
What are the key properties of 1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[[2-[(1-propan-2-ylpyrazol-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 397.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-[(1-propan-2-ylpyrazol-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 122430846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).