1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C21H27N7O2 — CID 155757318

About 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155757318) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 155757318
• Molecular Formula: C21H27N7O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.22
• IUPAC Name: 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H]1CNc1nc(Nc2cnn(C)c2)ncc1C1=CCOCC1
• InChI: InChI=1S/C21H27N7O2/c1-3-19(29)28-8-4-5-17(28)12-22-20-18(15-6-9-30-10-7-15)13-23-21(26-20)25-16-11-24-27(2)14-16/h3,6,11,13-14,17H,1,4-5,7-10,12H2,2H3,(H2,22,23,25,26)/t17-/m1/s1
• InChIKey: ZIDWXEZQOZWQRP-QGZVFWFLSA-N
• XLogP: 2.35
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
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-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155757318) is 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H]1CNc1nc(Nc2cnn(C)c2)ncc1C1=CCOCC1.

What is the InChIKey of 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ZIDWXEZQOZWQRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-3-19(29)28-8-4-5-17(28)12-22-20-18(15-6-9-30-10-7-15)13-23-21(26-20)25-16-11-24-27(2)14-16/h3,6,11,13-14,17H,1,4-5,7-10,12H2,2H3,(H2,22,23,25,26)/t17-/m1/s1.

What are the key properties of 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 409.49 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155757318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).