2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol

C27H35N7O — CID 68908527

About 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol

2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 68908527) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol
• PubChem CID: 68908527
• Molecular Formula: C27H35N7O
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.29
• IUPAC Name: 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol
• SMILES: CC(C)N1CC2C[C@H]1CN2c1nc(NCCO)cc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)n1
• InChI: InChI=1S/C27H35N7O/c1-18(2)33-16-23-14-22(33)17-34(23)27-31-24(15-26(32-27)29-11-12-35)21-9-10-28-25(13-21)30-19(3)20-7-5-4-6-8-20/h4-10,13,15,18-19,22-23,35H,11-12,14,16-17H2,1-3H3,(H,28,30)(H,29,31,32)/t19-,22-,23?/m0/s1
• InChIKey: NGRRPDPIQHAFMJ-ZKZAAWJASA-N
• XLogP: 3.79
• TPSA: 89.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol?

The IUPAC name of 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol (CID 68908527) is 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol.

What is the SMILES notation for 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol?

The canonical SMILES for 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol is CC(C)N1CC2C[C@H]1CN2c1nc(NCCO)cc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)n1.

What is the InChIKey of 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol?

The InChIKey is NGRRPDPIQHAFMJ-ZKZAAWJASA-N. The full InChI is InChI=1S/C27H35N7O/c1-18(2)33-16-23-14-22(33)17-34(23)27-31-24(15-26(32-27)29-11-12-35)21-9-10-28-25(13-21)30-19(3)20-7-5-4-6-8-20/h4-10,13,15,18-19,22-23,35H,11-12,14,16-17H2,1-3H3,(H,28,30)(H,29,31,32)/t19-,22-,23?/m0/s1.

What are the key properties of 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol?

2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 473.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-2-[(4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 68908527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).