6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C24H27N5O — CID 172508665

About 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 172508665) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 172508665
• Molecular Formula: C24H27N5O
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.22
• IUPAC Name: 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: [C-]#[N+]C(C)(C)CC[C@H]1COc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C3CC3)cc12
• InChI: InChI=1S/C24H27N5O/c1-24(2,25-3)11-10-16-13-30-20-7-5-4-6-17(20)21(16)29-23-18-12-19(15-8-9-15)28-22(18)26-14-27-23/h4-7,12,14-16,21H,8-11,13H2,1-2H3,(H2,26,27,28,29)/t16-,21+/m0/s1
• InChIKey: QNSULFWSRGIROW-HRAATJIYSA-N
• XLogP: 5.48
• TPSA: 67.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 172508665) is 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is [C-]#[N+]C(C)(C)CC[C@H]1COc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C3CC3)cc12.

What is the InChIKey of 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is QNSULFWSRGIROW-HRAATJIYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-24(2,25-3)11-10-16-13-30-20-7-5-4-6-17(20)21(16)29-23-18-12-19(15-8-9-15)28-22(18)26-14-27-23/h4-7,12,14-16,21H,8-11,13H2,1-2H3,(H2,26,27,28,29)/t16-,21+/m0/s1.

What are the key properties of 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 401.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[(3R,4R)-3-(3-isocyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172508665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).