prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate

C27H30N6O4 — CID 123264621

About prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate

prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate (PubChem CID 123264621) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate
• PubChem CID: 123264621
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(C)C(=O)OCC=C
• InChI: InChI=1S/C27H30N6O4/c1-6-14-37-26(36)27(3,4)32-25(35)19(29-5)15-20-21(18-10-8-17(2)9-11-18)22-23(28)30-16-31-24(22)33(20)12-7-13-34/h6,8-11,15-16,34H,1,7,12-14H2,2-4H3,(H,32,35)(H2,28,30,31)/b19-15-
• InChIKey: MQTJCROACXCNOT-CYVLTUHYSA-N
• XLogP: 3.26
• TPSA: 136.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate?

The IUPAC name of prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate (CID 123264621) is prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate.

What is the SMILES notation for prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate?

The canonical SMILES for prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(C)C(=O)OCC=C.

What is the InChIKey of prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate?

The InChIKey is MQTJCROACXCNOT-CYVLTUHYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-6-14-37-26(36)27(3,4)32-25(35)19(29-5)15-20-21(18-10-8-17(2)9-11-18)22-23(28)30-16-31-24(22)33(20)12-7-13-34/h6,8-11,15-16,34H,1,7,12-14H2,2-4H3,(H,32,35)(H2,28,30,31)/b19-15-.

What are the key properties of prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate?

prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate has a molecular weight of 502.58 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 123264621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).