[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate

C27H38FN5O4 — CID 175525176

IUPAC[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC[C@@H](COC(=O)NC(C)(C)C)C1)C(C)C
InChIInChI=1S/C27H38FN5O4/c1-7-33(18(2)3)25(34)21-13-20(28)10-11-22(21)37-23-14-29-17-30-24(23)32-12-8-9-19(15-32)16-36-26(35)31-27(4,5)6/h10-11,13-14,17-19H,7-9,12,15-16H2,1-6H3,(H,31,35)/t19-/m1/s1
InChIKeyUTHVCQPNJIKDKV-LJQANCHMSA-N
MW515.63 g/mol
LogP5.02
Rot. Bonds8

About [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate

[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate (PubChem CID 175525176) has the molecular formula C27H38FN5O4 and a molecular weight of 515.63 g/mol. Its IUPAC name is [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
PubChem CID175525176
Molecular FormulaC27H38FN5O4
Molecular Weight515.63 g/mol
Exact Mass515.29
IUPAC Name[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC[C@@H](COC(=O)NC(C)(C)C)C1)C(C)C
InChIInChI=1S/C27H38FN5O4/c1-7-33(18(2)3)25(34)21-13-20(28)10-11-22(21)37-23-14-29-17-30-24(23)32-12-8-9-19(15-32)16-36-26(35)31-27(4,5)6/h10-11,13-14,17-19H,7-9,12,15-16H2,1-6H3,(H,31,35)/t19-/m1/s1
InChIKeyUTHVCQPNJIKDKV-LJQANCHMSA-N
XLogP5.02
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate (CID 175525176) is [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC[C@@H](COC(=O)NC(C)(C)C)C1)C(C)C.
What is the InChIKey of [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate?
The InChIKey is UTHVCQPNJIKDKV-LJQANCHMSA-N. The full InChI is InChI=1S/C27H38FN5O4/c1-7-33(18(2)3)25(34)21-13-20(28)10-11-22(21)37-23-14-29-17-30-24(23)32-12-8-9-19(15-32)16-36-26(35)31-27(4,5)6/h10-11,13-14,17-19H,7-9,12,15-16H2,1-6H3,(H,31,35)/t19-/m1/s1.
What are the key properties of [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate?
[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate has a molecular weight of 515.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 175525176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).