2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate

C54H70F2N10O8 — CID 160647178

About 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate

2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate (PubChem CID 160647178) has the molecular formula C54H70F2N10O8 and a molecular weight of 1025.21 g/mol. Its IUPAC name is 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate.

Molecular Properties

• Compound Name: 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate
• PubChem CID: 160647178
• Molecular Formula: C54H70F2N10O8
• Molecular Weight: 1025.21 g/mol
• Exact Mass: 1024.53
• IUPAC Name: 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N(C)[C@H]1C[C@@H](N)C[C@H]1O)C(C)C.CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N(C)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@H]1O)C(C)C
• InChI: InChI=1S/C31H38FN5O5.C23H32FN5O3/c1-19(2)37(20(3)4)30(39)24-13-22(32)11-12-27(24)42-28-16-33-18-34-29(28)36(5)25-14-23(15-26(25)38)35-31(40)41-17-21-9-7-6-8-10-21;1-13(2)29(14(3)4)23(31)17-8-15(24)6-7-20(17)32-21-11-26-12-27-22(21)28(5)18-9-16(25)10-19(18)30/h6-13,16,18-20,23,25-26,38H,14-15,17H2,1-5H3,(H,35,40);6-8,11-14,16,18-19,30H,9-10,25H2,1-5H3/t23-,25+,26-;16-,18+,19-/m11/s1
• InChIKey: RJXZXNSDACYKJY-KUWCDXDTSA-N
• XLogP: 7.88
• TPSA: 221.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.21
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate?

The IUPAC name of 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate (CID 160647178) is 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate.

What is the SMILES notation for 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate?

The canonical SMILES for 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N(C)[C@H]1C[C@@H](N)C[C@H]1O)C(C)C.CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N(C)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@H]1O)C(C)C.

What is the InChIKey of 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate?

The InChIKey is RJXZXNSDACYKJY-KUWCDXDTSA-N. The full InChI is InChI=1S/C31H38FN5O5.C23H32FN5O3/c1-19(2)37(20(3)4)30(39)24-13-22(32)11-12-27(24)42-28-16-33-18-34-29(28)36(5)25-14-23(15-26(25)38)35-31(40)41-17-21-9-7-6-8-10-21;1-13(2)29(14(3)4)23(31)17-8-15(24)6-7-20(17)32-21-11-26-12-27-22(21)28(5)18-9-16(25)10-19(18)30/h6-13,16,18-20,23,25-26,38H,14-15,17H2,1-5H3,(H,35,40);6-8,11-14,16,18-19,30H,9-10,25H2,1-5H3/t23-,25+,26-;16-,18+,19-/m11/s1.

What are the key properties of 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate?

2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate has a molecular weight of 1025.21 g/mol, XLogP of 7.88, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate is sourced from PubChem (CID 160647178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).