tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate

C29H37N9O5 — CID 90052585

About tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate (PubChem CID 90052585) has the molecular formula C29H37N9O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate
• PubChem CID: 90052585
• Molecular Formula: C29H37N9O5
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.29
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate
• SMILES: CCCNc1nc(NC(=O)Nc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H37N9O5/c1-7-13-31-23-22(17-32-26(36-23)37-27(41)35-19-11-14-30-15-12-19)25(40)34-21-10-8-9-20(16-21)33-24(39)18(2)38(6)28(42)43-29(3,4)5/h8-12,14-18H,7,13H2,1-6H3,(H,33,39)(H,34,40)(H3,30,31,32,35,36,37,41)/t18-/m0/s1
• InChIKey: QEKMIKQCDWPBRW-SFHVURJKSA-N
• XLogP: 4.78
• TPSA: 179.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate (CID 90052585) is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate is CCCNc1nc(NC(=O)Nc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate?

The InChIKey is QEKMIKQCDWPBRW-SFHVURJKSA-N. The full InChI is InChI=1S/C29H37N9O5/c1-7-13-31-23-22(17-32-26(36-23)37-27(41)35-19-11-14-30-15-12-19)25(40)34-21-10-8-9-20(16-21)33-24(39)18(2)38(6)28(42)43-29(3,4)5/h8-12,14-18H,7,13H2,1-6H3,(H,33,39)(H,34,40)(H3,30,31,32,35,36,37,41)/t18-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate?

tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate has a molecular weight of 591.67 g/mol, XLogP of 4.78, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 90052585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).