tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C74H90N10O8 — CID 157268707

IUPACtert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(C[C@@H]3CCCC[C@H]3O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.Cc1ccc2c(C[C@H]3CCCC[C@@H]3O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/2C37H45N5O4/c2*1-24-16-17-28-25(22-26-10-5-6-15-32(26)43)11-7-13-29(28)33(24)45-34-30(14-8-19-38-34)31-18-20-39-35(41-31)40-27-12-9-21-42(23-27)36(44)46-37(2,3)4/h2*7-8,11,13-14,16-20,26-27,32,43H,5-6,9-10,12,15,21-23H2,1-4H3,(H,39,40,41)/t26-,27+,32+;26-,27-,32+/m10/s1
InChIKeyAYHCUMXFURPKPB-QDHLFTMISA-N
MW1247.60 g/mol
LogP15.40
Rot. Bonds14

About tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 157268707) has the molecular formula C74H90N10O8 and a molecular weight of 1247.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID157268707
Molecular FormulaC74H90N10O8
Molecular Weight1247.60 g/mol
Exact Mass1246.69
IUPAC Nametert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(C[C@@H]3CCCC[C@H]3O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.Cc1ccc2c(C[C@H]3CCCC[C@@H]3O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/2C37H45N5O4/c2*1-24-16-17-28-25(22-26-10-5-6-15-32(26)43)11-7-13-29(28)33(24)45-34-30(14-8-19-38-34)31-18-20-39-35(41-31)40-27-12-9-21-42(23-27)36(44)46-37(2,3)4/h2*7-8,11,13-14,16-20,26-27,32,43H,5-6,9-10,12,15,21-23H2,1-4H3,(H,39,40,41)/t26-,27+,32+;26-,27-,32+/m10/s1
InChIKeyAYHCUMXFURPKPB-QDHLFTMISA-N
XLogP15.40
TPSA219.40 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.60
LogP ≤ 515.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 157268707) is tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(C[C@@H]3CCCC[C@H]3O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.Cc1ccc2c(C[C@H]3CCCC[C@@H]3O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is AYHCUMXFURPKPB-QDHLFTMISA-N. The full InChI is InChI=1S/2C37H45N5O4/c2*1-24-16-17-28-25(22-26-10-5-6-15-32(26)43)11-7-13-29(28)33(24)45-34-30(14-8-19-38-34)31-18-20-39-35(41-31)40-27-12-9-21-42(23-27)36(44)46-37(2,3)4/h2*7-8,11,13-14,16-20,26-27,32,43H,5-6,9-10,12,15,21-23H2,1-4H3,(H,39,40,41)/t26-,27+,32+;26-,27-,32+/m10/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 1247.60 g/mol, XLogP of 15.40, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157268707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).