tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate

C27H41N5O4 — CID 59160469

About tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 59160469) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 59160469
• Molecular Formula: C27H41N5O4
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.32
• IUPAC Name: tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
• InChI: InChI=1S/C27H41N5O4/c1-16(31-25(35)36-26(2,3)4)24(34)32-6-5-20-21(14-32)29-15-30-23(20)28-13-22(33)27-10-17-7-18(11-27)9-19(8-17)12-27/h15-19,22,33H,5-14H2,1-4H3,(H,31,35)(H,28,29,30)/t16-,17?,18?,19?,22?,27?/m0/s1
• InChIKey: SUCVFMYIROFGIK-HAZFNTFQSA-N
• XLogP: 3.26
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate (CID 59160469) is tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1.

What is the InChIKey of tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is SUCVFMYIROFGIK-HAZFNTFQSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-16(31-25(35)36-26(2,3)4)24(34)32-6-5-20-21(14-32)29-15-30-23(20)28-13-22(33)27-10-17-7-18(11-27)9-19(8-17)12-27/h15-19,22,33H,5-14H2,1-4H3,(H,31,35)(H,28,29,30)/t16-,17?,18?,19?,22?,27?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 499.66 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59160469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).