tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate

C27H29N5O4 — CID 175849379

IUPACtert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate
SMILESC[C@H](c1ccc(Oc2cnc(C#N)nc2)cc1)c1ccc(OC2CC(NC(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C27H29N5O4/c1-17(18-5-7-20(8-6-18)34-23-15-30-25(13-28)31-16-23)24-10-9-21(14-29-24)35-22-11-19(12-22)32-26(33)36-27(2,3)4/h5-10,14-17,19,22H,11-12H2,1-4H3,(H,32,33)/t17-,19?,22?/m1/s1
InChIKeyYLBMQEOQNRYWQE-BWDFOLQRSA-N
MW487.56 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate

tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate (PubChem CID 175849379) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate
PubChem CID175849379
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Nametert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate
SMILESC[C@H](c1ccc(Oc2cnc(C#N)nc2)cc1)c1ccc(OC2CC(NC(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C27H29N5O4/c1-17(18-5-7-20(8-6-18)34-23-15-30-25(13-28)31-16-23)24-10-9-21(14-29-24)35-22-11-19(12-22)32-26(33)36-27(2,3)4/h5-10,14-17,19,22H,11-12H2,1-4H3,(H,32,33)/t17-,19?,22?/m1/s1
InChIKeyYLBMQEOQNRYWQE-BWDFOLQRSA-N
XLogP5.12
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate (CID 175849379) is tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate is C[C@H](c1ccc(Oc2cnc(C#N)nc2)cc1)c1ccc(OC2CC(NC(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate?
The InChIKey is YLBMQEOQNRYWQE-BWDFOLQRSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-17(18-5-7-20(8-6-18)34-23-15-30-25(13-28)31-16-23)24-10-9-21(14-29-24)35-22-11-19(12-22)32-26(33)36-27(2,3)4/h5-10,14-17,19,22H,11-12H2,1-4H3,(H,32,33)/t17-,19?,22?/m1/s1.
What are the key properties of tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate?
tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate is sourced from PubChem (CID 175849379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).