methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate

C21H25IN6O4 — CID 66959609

About methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate

methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate (PubChem CID 66959609) has the molecular formula C21H25IN6O4 and a molecular weight of 552.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate
• PubChem CID: 66959609
• Molecular Formula: C21H25IN6O4
• Molecular Weight: 552.37 g/mol
• Exact Mass: 552.10
• IUPAC Name: methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C)C(I)Nc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
• InChI: InChI=1S/C21H25IN6O4/c1-11(25-20(30)32-5)17(22)27-18-16-14(24-10-28(4)19(16)29)8-13(26-18)12-6-7-15(23-9-12)21(2,3)31/h6-11,17,31H,1-5H3,(H,25,30)(H,26,27)
• InChIKey: BBEFMELHAWSTGL-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.37
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate (CID 66959609) is methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate is COC(=O)NC(C)C(I)Nc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12.

What is the InChIKey of methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate?

The InChIKey is BBEFMELHAWSTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O4/c1-11(25-20(30)32-5)17(22)27-18-16-14(24-10-28(4)19(16)29)8-13(26-18)12-6-7-15(23-9-12)21(2,3)31/h6-11,17,31H,1-5H3,(H,25,30)(H,26,27).

What are the key properties of methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate has a molecular weight of 552.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate is sourced from PubChem (CID 66959609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).