1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one

C18H23N7OS — CID 158644884

About 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 158644884) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 158644884
• Molecular Formula: C18H23N7OS
• Molecular Weight: 385.50 g/mol
• Exact Mass: 385.17
• IUPAC Name: 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(CNCC2=C3SC=CC3N=C(Nc3cnn(C)c3)N2)C1
• InChI: InChI=1S/C18H23N7OS/c1-3-16(26)25-9-12(10-25)6-19-8-15-17-14(4-5-27-17)22-18(23-15)21-13-7-20-24(2)11-13/h3-5,7,11-12,14,19H,1,6,8-10H2,2H3,(H2,21,22,23)
• InChIKey: IAVMHJVNUOFBBR-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 86.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.50
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 158644884) is 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNCC2=C3SC=CC3N=C(Nc3cnn(C)c3)N2)C1.

What is the InChIKey of 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is IAVMHJVNUOFBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-3-16(26)25-9-12(10-25)6-19-8-15-17-14(4-5-27-17)22-18(23-15)21-13-7-20-24(2)11-13/h3-5,7,11-12,14,19H,1,6,8-10H2,2H3,(H2,21,22,23).

What are the key properties of 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 385.50 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-[(1-methylpyrazol-4-yl)amino]-3,7a-dihydrothieno[3,2-d]pyrimidin-4-yl]methylamino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158644884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).