1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one

C19H23N7O2 — CID 89457345

About 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 89457345) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 89457345
• Molecular Formula: C19H23N7O2
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.19
• IUPAC Name: 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@H](C)C1
• InChI: InChI=1S/C19H23N7O2/c1-4-16(27)26-8-12(2)13(9-26)11-28-18-15-5-6-20-17(15)23-19(24-18)22-14-7-21-25(3)10-14/h4-7,10,12-13H,1,8-9,11H2,2-3H3,(H2,20,22,23,24)/t12-,13+/m1/s1
• InChIKey: XPSHBCIYQJLZRL-OLZOCXBDSA-N
• XLogP: 2.09
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 89457345) is 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@H](C)C1.

What is the InChIKey of 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is XPSHBCIYQJLZRL-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-4-16(27)26-8-12(2)13(9-26)11-28-18-15-5-6-20-17(15)23-19(24-18)22-14-7-21-25(3)10-14/h4-7,10,12-13H,1,8-9,11H2,2-3H3,(H2,20,22,23,24)/t12-,13+/m1/s1.

What are the key properties of 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 381.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89457345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).