tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C27H38N6O4 — CID 67176656

About tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 67176656) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 67176656
• Molecular Formula: C27H38N6O4
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.30
• IUPAC Name: tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC(C)(C)C)[C@H]3CC)cc1
• InChI: InChI=1S/C27H38N6O4/c1-6-21-22-20(12-13-33(21)26(35)37-27(3,4)5)24(32-14-16-36-17-15-32)31-23(30-22)18-8-10-19(11-9-18)29-25(34)28-7-2/h8-11,21H,6-7,12-17H2,1-5H3,(H2,28,29,34)/t21-/m0/s1
• InChIKey: AOSASMVTSWYSAW-NRFANRHFSA-N
• XLogP: 4.37
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 67176656) is tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC(C)(C)C)[C@H]3CC)cc1.

What is the InChIKey of tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is AOSASMVTSWYSAW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-6-21-22-20(12-13-33(21)26(35)37-27(3,4)5)24(32-14-16-36-17-15-32)31-23(30-22)18-8-10-19(11-9-18)29-25(34)28-7-2/h8-11,21H,6-7,12-17H2,1-5H3,(H2,28,29,34)/t21-/m0/s1.

What are the key properties of tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 67176656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).