(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one

C23H25N5O3 — CID 159424336

About (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one

(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one (PubChem CID 159424336) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one.

Molecular Properties

• Compound Name: (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one
• PubChem CID: 159424336
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)CCCO
• InChI: InChI=1S/C23H25N5O3/c1-15-6-8-16(9-7-15)20-18(13-17(25-2)19(31)5-3-11-29)28(10-4-12-30)23-21(20)22(24)26-14-27-23/h6-9,13-14,29-30H,3-5,10-12H2,1H3,(H2,24,26,27)/b17-13-
• InChIKey: VVJJMRNRAKVEPH-LGMDPLHJSA-N
• XLogP: 2.97
• TPSA: 118.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one?

The IUPAC name of (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one (CID 159424336) is (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one.

What is the SMILES notation for (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one?

The canonical SMILES for (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)CCCO.

What is the InChIKey of (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one?

The InChIKey is VVJJMRNRAKVEPH-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-6-8-16(9-7-15)20-18(13-17(25-2)19(31)5-3-11-29)28(10-4-12-30)23-21(20)22(24)26-14-27-23/h6-9,13-14,29-30H,3-5,10-12H2,1H3,(H2,24,26,27)/b17-13-.

What are the key properties of (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one?

(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one has a molecular weight of 419.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one is sourced from PubChem (CID 159424336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).