1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one

C21H27N5O3 — CID 177243013

About 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one

1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one (PubChem CID 177243013) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one
• PubChem CID: 177243013
• Molecular Formula: C21H27N5O3
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.21
• IUPAC Name: 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](Nc2ncnc3c2c(C2CCOCC2)cn3CO)C2(CC2)C1
• InChI: InChI=1S/C21H27N5O3/c1-2-17(28)25-10-16(21(11-25)5-6-21)24-19-18-15(14-3-7-29-8-4-14)9-26(13-27)20(18)23-12-22-19/h2,9,12,14,16,27H,1,3-8,10-11,13H2,(H,22,23,24)/t16-/m1/s1
• InChIKey: MTLWNPVDWNBPDF-MRXNPFEDSA-N
• XLogP: 1.86
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	1.86
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-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one (CID 177243013) is 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2ncnc3c2c(C2CCOCC2)cn3CO)C2(CC2)C1.

What is the InChIKey of 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?

The InChIKey is MTLWNPVDWNBPDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-2-17(28)25-10-16(21(11-25)5-6-21)24-19-18-15(14-3-7-29-8-4-14)9-26(13-27)20(18)23-12-22-19/h2,9,12,14,16,27H,1,3-8,10-11,13H2,(H,22,23,24)/t16-/m1/s1.

What are the key properties of 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?

1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one has a molecular weight of 397.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S)-7-[[7-(hydroxymethyl)-5-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one is sourced from PubChem (CID 177243013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).