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

C70H86N10O8 — CID 159497333

IUPACtert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(CCC[C@@H](C)O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.Cc1ccc2c(CCC[C@H](C)O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/2C35H43N5O4/c2*1-23-16-17-27-25(11-6-10-24(2)41)12-7-14-28(27)31(23)43-32-29(15-8-19-36-32)30-18-20-37-33(39-30)38-26-13-9-21-40(22-26)34(42)44-35(3,4)5/h2*7-8,12,14-20,24,26,41H,6,9-11,13,21-22H2,1-5H3,(H,37,38,39)/t24-,26+;24-,26-/m10/s1
InChIKeyLYYIDBHTEPCZLH-QUVIAZGCSA-N
MW1195.52 g/mol
LogP14.61
Rot. Bonds18

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

tert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 159497333) has the molecular formula C70H86N10O8 and a molecular weight of 1195.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID159497333
Molecular FormulaC70H86N10O8
Molecular Weight1195.52 g/mol
Exact Mass1194.66
IUPAC Nametert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(CCC[C@@H](C)O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.Cc1ccc2c(CCC[C@H](C)O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/2C35H43N5O4/c2*1-23-16-17-27-25(11-6-10-24(2)41)12-7-14-28(27)31(23)43-32-29(15-8-19-36-32)30-18-20-37-33(39-30)38-26-13-9-21-40(22-26)34(42)44-35(3,4)5/h2*7-8,12,14-20,24,26,41H,6,9-11,13,21-22H2,1-5H3,(H,37,38,39)/t24-,26+;24-,26-/m10/s1
InChIKeyLYYIDBHTEPCZLH-QUVIAZGCSA-N
XLogP14.61
TPSA219.40 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.52
LogP ≤ 514.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[4-[2-[5-[(3S)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 159655781
tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 159655780
tert-butyl (3S)-3-[[4-[2-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 159609373
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
CID 157268708
tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 159124288
tert-butyl (3S)-3-[[4-[2-[5-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 159124289
tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 140912600
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 157268709
tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 140912736
tert-butyl (3S)-3-[[4-[2-[5-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 140912732
tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 140912691
tert-butyl 3-[[4-[2-[5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135327311

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-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-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 159497333) is tert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-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-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-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-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(CCC[C@@H](C)O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.Cc1ccc2c(CCC[C@H](C)O)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-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is LYYIDBHTEPCZLH-QUVIAZGCSA-N. The full InChI is InChI=1S/2C35H43N5O4/c2*1-23-16-17-27-25(11-6-10-24(2)41)12-7-14-28(27)31(23)43-32-29(15-8-19-36-32)30-18-20-37-33(39-30)38-26-13-9-21-40(22-26)34(42)44-35(3,4)5/h2*7-8,12,14-20,24,26,41H,6,9-11,13,21-22H2,1-5H3,(H,37,38,39)/t24-,26+;24-,26-/m10/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-[5-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 1195.52 g/mol, XLogP of 14.61, 18 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-[(4S)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[2-[5-[(4R)-4-hydroxypentyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159497333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).